N-cyclopropyl-1-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 574519
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)c(onc1C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1c(C)noc1C)NC1CC1
• InChI: InChI=1S/C20H30N4O3/c1-13-18(14(2)27-22-13)20(26)23-10-7-17(8-11-23)24-9-3-4-15(12-24)19(25)21-16-5-6-16/h15-17H,3-12H2,1-2H3,(H,21,25)
• InChIKey: KQGHJJQPSSNYGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(3,5-dimethylisoxazol-4-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.503852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2353182
• LogD (pH = 7.4): -1.8364137
• Log P: 0.10483735
• 摩尔折射率: 103.7221 cm^3
• 极化性: 39.050034 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.77
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4