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

• ChemBase编号: 392296
• 分子式: C22H26ClN3O2
• 平均质量: 399.91374
• 单一同位素质量: 399.17135477
• SMILES: C(=O)(N1CC(CNC(=O)c2c(Cl)cccc2)CCC1)Nc1c(c(ccc1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccccc1Cl)Nc1cccc(c1C)C
• InChI: InChI=1S/C22H26ClN3O2/c1-15-7-5-11-20(16(15)2)25-22(28)26-12-6-8-17(14-26)13-24-21(27)18-9-3-4-10-19(18)23/h3-5,7,9-11,17H,6,8,12-14H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: PXPIJCUAPDUTRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.30946
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.342006
• LogD (pH = 7.4): 4.342006
• Log P: 4.3420067
• 摩尔折射率: 114.4936 cm^3
• 极化性: 42.66464 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.48
• LOG S: -6.57
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4