N-(4-carbamoyl-2-methylphenyl)-3-(2-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 416830
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1CC(c2c(C)cccc2)CCC1)Nc1c(cc(C(=O)N)cc1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)Nc1ccc(cc1C)C(=O)N
• InChI: InChI=1S/C21H25N3O2/c1-14-6-3-4-8-18(14)17-7-5-11-24(13-17)21(26)23-19-10-9-16(20(22)25)12-15(19)2/h3-4,6,8-10,12,17H,5,7,11,13H2,1-2H3,(H2,22,25)(H,23,26)
• InChIKey: XSKXKJYXDXVIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-carbamoyl-2-methylphenyl)-3-(2-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-carbamoyl-2-methylphenyl)-3-(2-methylphenyl)piperidine-1-carboxamide
• 别名: N-[4-(aminocarbonyl)-2-methylphenyl]-3-(2-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.948651
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.551388
• LogD (pH = 7.4): 3.5513878
• Log P: 3.5513887
• 摩尔折射率: 105.2605 cm^3
• 极化性: 38.932583 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.62
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3