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

• ChemBase编号: 454227
• 分子式: C22H25ClN2O2
• 平均质量: 384.8991
• 单一同位素质量: 384.16045573
• SMILES: N1(C(=O)CCCC1)CCNC(=O)CC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)NCCN1CCCCC1=O
• InChI: InChI=1S/C22H25ClN2O2/c23-19-11-9-18(10-12-19)20(17-6-2-1-3-7-17)16-21(26)24-13-15-25-14-5-4-8-22(25)27/h1-3,6-7,9-12,20H,4-5,8,13-16H2,(H,24,26)
• InChIKey: BHCYWVDOUFUIOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.153155
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4142745
• LogD (pH = 7.4): 3.4142745
• Log P: 3.4142745
• 摩尔折射率: 107.9205 cm^3
• 极化性: 41.8829 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.99
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7