N-butyl-4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxamide

• ChemBase编号: 678880
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: C(=O)(C1CN(C2CCN(C(=O)NCCCC)CC2)CCC1)NC1CC1
• Canonical SMILES: CCCCNC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C19H34N4O2/c1-2-3-10-20-19(25)22-12-8-17(9-13-22)23-11-4-5-15(14-23)18(24)21-16-6-7-16/h15-17H,2-14H2,1H3,(H,20,25)(H,21,24)
• InChIKey: SZKMLZLDKRWTHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-butyl-4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxamide
• 别名: N~1~'-butyl-N~3~-cyclopropyl-1,4'-bipiperidine-1',3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.278112
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.594758
• LogD (pH = 7.4): -1.2507944
• Log P: 0.7692156
• 摩尔折射率: 99.3154 cm^3
• 极化性: 38.623028 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.18
• LOG S: -3.48
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4