1-(1-{[(butan-2-yl)carbamoyl]carbonyl}piperidin-4-yl)-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 540571
• 分子式: C20H36N4O3
• 平均质量: 380.52484
• 单一同位素质量: 380.27874103
• SMILES: C(=O)(C(=O)N1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1)NC(CC)C
• Canonical SMILES: CCC(NC(=O)C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NC(C)C)C
• InChI: InChI=1S/C20H36N4O3/c1-5-15(4)22-19(26)20(27)24-12-8-17(9-13-24)23-10-6-16(7-11-23)18(25)21-14(2)3/h14-17H,5-13H2,1-4H3,(H,21,25)(H,22,26)
• InChIKey: HIDKEEFRAIUQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[(butan-2-yl)carbamoyl]carbonyl}piperidin-4-yl)-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-(1-{[(sec-butyl)carbamoyl]carbonyl}piperidin-4-yl)piperidine-4-carboxamide
• 别名: 1'-[(sec-butylamino)(oxo)acetyl]-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.330932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9408493
• LogD (pH = 7.4): -1.5028642
• Log P: 0.37932998
• 摩尔折射率: 106.1838 cm^3
• 极化性: 41.276466 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.44
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6