3-(4-chlorophenyl)-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 372727
• 分子式: C22H27ClN2O2
• 平均质量: 386.91498
• 单一同位素质量: 386.17610579
• SMILES: C(CC(=O)NCCN1CCC(CC1)O)(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: OC1CCN(CC1)CCNC(=O)CC(c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C22H27ClN2O2/c23-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)16-22(27)24-12-15-25-13-10-20(26)11-14-25/h1-9,20-21,26H,10-16H2,(H,24,27)
• InChIKey: NESHISJEOCFVBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.90066
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49241638
• LogD (pH = 7.4): 2.2370875
• Log P: 2.833868
• 摩尔折射率: 109.8773 cm^3
• 极化性: 42.820557 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.2
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7