3-(2-chlorophenyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 437797
• 分子式: C22H27ClN2O2
• 平均质量: 386.91498
• 单一同位素质量: 386.17610579
• SMILES: C(c1c(Cl)cccc1)(CC(=O)NCC1(CCN(CC1)C)O)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(O)CNC(=O)CC(c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C22H27ClN2O2/c1-25-13-11-22(27,12-14-25)16-24-21(26)15-19(17-7-3-2-4-8-17)18-9-5-6-10-20(18)23/h2-10,19,27H,11-16H2,1H3,(H,24,26)
• InChIKey: INNYCZHCLIXGAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2-chlorophenyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-phenylpropanamide
• 别名: 3-(2-chlorophenyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.262101
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.13570474
• LogD (pH = 7.4): 1.6116183
• Log P: 2.7576368
• 摩尔折射率: 109.7669 cm^3
• 极化性: 42.82432 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.38
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6