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

• ChemBase编号: 409862
• 分子式: C21H24ClN3O3
• 平均质量: 401.88656
• 单一同位素质量: 401.15061932
• SMILES: C(=O)(N1CC(CNC(=O)c2c(Cl)cccc2)CCC1)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H24ClN3O3/c1-28-19-11-5-4-10-18(19)24-21(27)25-12-6-7-15(14-25)13-23-20(26)16-8-2-3-9-17(16)22/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,23,26)(H,24,27)
• InChIKey: GHMMRAMWDXMACO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.875706
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1574922
• LogD (pH = 7.4): 3.1574788
• Log P: 3.1574924
• 摩尔折射率: 110.8744 cm^3
• 极化性: 41.673462 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -5.7
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4