(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编号: 129401
• 分子式: C24H29Cl2NO
• 平均质量: 418.39916
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

• PubChem SID: 162223695
• PubChem CID: 10047612
• CHEMBL: 559569
• IUPHAR配体索引: 1693
• 维基百科标题: SB-612,111

理论计算性质

• Acid pKa: 14.501679
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3336408
• LogD (pH = 7.4): 5.0702796
• Log P: 6.268998
• 摩尔折射率: 119.2202 cm^3
• 极化性: 46.200165 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false