N-(2-methylphenyl)-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide

• ChemBase编号: 756887
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C(=O)(N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1)Nc1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1)Nc1ccccc1C
• InChI: InChI=1S/C23H34N4O2/c1-18-7-2-3-9-21(18)24-23(29)26-15-10-20(11-16-26)27-14-6-8-19(17-27)22(28)25-12-4-5-13-25/h2-3,7,9,19-20H,4-6,8,10-17H2,1H3,(H,24,29)
• InChIKey: SOMQMJLDTAZHAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-methylphenyl)-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide
• 别名: N-(2-methylphenyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 13.608674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2359211
• LogD (pH = 7.4): 0.07558107
• Log P: 2.1402154
• 摩尔折射率: 117.2679 cm^3
• 极化性: 44.43891 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.2
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3