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

• ChemBase编号: 475152
• 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)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H34N4O2/c1-18-6-8-20(9-7-18)24-23(29)26-15-10-21(11-16-26)27-14-4-5-19(17-27)22(28)25-12-2-3-13-25/h6-9,19,21H,2-5,10-17H2,1H3,(H,24,29)
• InChIKey: PBCUKUKYKVZRRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.797052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2359211
• LogD (pH = 7.4): 0.07558094
• Log P: 2.1402154
• 摩尔折射率: 117.2679 cm^3
• 极化性: 44.437935 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