1-[4-[4-[[2-(2,4-Dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
PubChem CID: 3823
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| Compound Synonyms | ketoconazole, 79156-75-5, 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone, 65277-42-1, Xolegel, (Rac)-Ketoconazole, NSC317629, CHEBI:48339, R-41400, NSC 317629, 1-[4-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one, NSC-317629, 1-(4-(4-((2-((1H-Imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethanone, 1-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethanone, fungarest, fungoral, SCHEMBL8408, Oprea1_683648, US8987315, Ketoconazole, CHEMBL157101, GTPL2568, SCHEMBL18258319, DTXSID20273956, BDBM151585, HMS3267K04, 1-(4-(4-(((2S,4R)-2-((1H-Imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethanone, Piperazine, (+/-)-1-acetyl-4-(4-(((2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-, rel-, SYB70696, STL481884, AKOS015918262, DB01026, HY-W422288, KW 1414, NCI60_002728, DB-054790, DB-301239, CS-0569177, NS00077142, A19432, EN300-297716, Q407883, BRD-A76019558-001-01-0, 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine, 1-acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]-methoxy] phenyl]piperazine |
|---|---|
| Topological Polar Surface Area | 69.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone |
| Prediction Hob | 1.0 |
| Target Id | NPT110, NPT213, NPT212, NPT208, NPT628, NPT109, NPT901, NPT713, NPT3161, NPT6441, NPT441, NPT3159, NPT613, NPT1028, NPT6124 |
| Xlogp | 4.3 |
| Molecular Formula | C26H28Cl2N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMAYWYJOQHXEEK-UHFFFAOYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.861 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.425 |
| Compound Name | 1-[4-[4-[[2-(2,4-Dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.149 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.149 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 531.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.690572444444445 |
| Inchi | InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 |
| Smiles | CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anomospermum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients