3-(3-chlorobenzoyl)-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 560555
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: N1(C(=O)NCCc2ccccc2)CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H23ClN2O2/c22-19-10-4-8-17(14-19)20(25)18-9-5-13-24(15-18)21(26)23-12-11-16-6-2-1-3-7-16/h1-4,6-8,10,14,18H,5,9,11-13,15H2,(H,23,26)
• InChIKey: NIQYPXUFXCUCOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(3-chlorobenzoyl)-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 3-(3-chlorobenzoyl)-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.549956
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9076304
• LogD (pH = 7.4): 3.9076304
• Log P: 3.9076304
• 摩尔折射率: 104.0501 cm^3
• 极化性: 40.026985 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.66
• LOG S: -6.15
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5