(5S,7S)-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

• ChemBase ID: 129401
• Molecular Formular: C24H29Cl2NO
• Molecular Mass: 418.39916
• Monoisotopic Mass: 417.16261991
• SMILES: Cc1cccc2c1CC[C@@H](C[C@@H]2O)CN1CCC(CC1)c1c(cccc1Cl)Cl
• Canonical SMILES: O[C@H]1C[C@H](CCc2c1cccc2C)CN1CCC(CC1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C24H29Cl2NO/c1-16-4-2-5-20-19(16)9-8-17(14-23(20)28)15-27-12-10-18(11-13-27)24-21(25)6-3-7-22(24)26/h2-7,17-18,23,28H,8-15H2,1H3/t17-,23-/m0/s1
• InChIKey: OHRDCQFCAWLDBP-SBUREZEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,7S)-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
• IUPAC Traditional name: (5S,7S)-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
• Synonyms: SB-612,111; SB-612,111

Database IDs

• PubChem SID: 162223695
• PubChem CID: 10047612
• CHEMBL: 559569
• IUPHAR ligand ID: 1693
• Wikipedia Title: SB-612,111

CALCULATED PROPERTIES

• Acid pKa: 14.501679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3336408
• LogD (pH = 7.4): 5.0702796
• Log P: 6.268998
• Molar Refractivity: 119.2202 cm^3
• Polarizability: 46.200165 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false