2-(2-chlorophenyl)-2-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 711253
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: C(=O)(N1CCC(C2CCN(CC2)C)CC1)C(c1c(Cl)cccc1)O
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)C(=O)C(c1ccccc1Cl)O
• InChI: InChI=1S/C19H27ClN2O2/c1-21-10-6-14(7-11-21)15-8-12-22(13-9-15)19(24)18(23)16-4-2-3-5-17(16)20/h2-5,14-15,18,23H,6-13H2,1H3
• InChIKey: WTOBOTFVKULURO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-2-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-2-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]ethanone
• 别名: 1-(2-chlorophenyl)-2-(1'-methyl-4,4'-bipiperidin-1-yl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.246582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0446494
• LogD (pH = 7.4): 0.4325341
• Log P: 2.2523665
• 摩尔折射率: 97.4893 cm^3
• 极化性: 38.030514 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.24
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3