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

• ChemBase编号: 350502
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)NC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1)NC(C)(C)C
• InChI: InChI=1S/C19H34N4O2/c1-19(2,3)21-18(25)22-11-8-16(9-12-22)23-10-4-5-14(13-23)17(24)20-15-6-7-15/h14-16H,4-13H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: LGWQKBOIMFFKRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.155843
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8646975
• LogD (pH = 7.4): -1.5207337
• Log P: 0.4992762
• 摩尔折射率: 99.2474 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -3.74
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4