N-cyclopropyl-1-[1-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 494334
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(=O)n(c1)C)NC1CC1
• InChI: InChI=1S/C21H30N4O3/c1-23-13-16(4-7-19(23)26)21(28)24-11-8-18(9-12-24)25-10-2-3-15(14-25)20(27)22-17-5-6-17/h4,7,13,15,17-18H,2-3,5-6,8-12,14H2,1H3,(H,22,27)
• InChIKey: VDKBMRHNUXSVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(1-methyl-6-oxopyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.673792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9243908
• LogD (pH = 7.4): -2.6196463
• Log P: -0.54587644
• 摩尔折射率: 108.1659 cm^3
• 极化性: 41.1803 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.57
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4