3-{[(2-chlorophenyl)formamido]methyl}-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 856077
• 分子式: C22H26ClN3O2
• 平均质量: 399.91374
• 单一同位素质量: 399.17135477
• SMILES: N1(C(=O)NCCc2ccccc2)CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccccc1Cl)NCCc1ccccc1
• InChI: InChI=1S/C22H26ClN3O2/c23-20-11-5-4-10-19(20)21(27)25-15-18-9-6-14-26(16-18)22(28)24-13-12-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,24,28)(H,25,27)
• InChIKey: RBZNJYHLEOZCAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-chlorophenyl)formamido]methyl}-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-{[(2-chlorophenyl)formamido]methyl}-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 3-{[(2-chlorobenzoyl)amino]methyl}-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.558939
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3107293
• LogD (pH = 7.4): 3.3107293
• Log P: 3.3107297
• 摩尔折射率: 112.2204 cm^3
• 极化性: 42.82846 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.96
• LOG S: -6.5
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6