N-cyclopropyl-1-[1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 543977
• 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)cc(=O)n(cc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccn(c(=O)c1)C)NC1CC1
• InChI: InChI=1S/C21H30N4O3/c1-23-10-6-15(13-19(23)26)21(28)24-11-7-18(8-12-24)25-9-2-3-16(14-25)20(27)22-17-4-5-17/h6,10,13,16-18H,2-5,7-9,11-12,14H2,1H3,(H,22,27)
• InChIKey: VDZFSNIKRIPVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(1-methyl-2-oxopyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(1-methyl-2-oxo-1,2-dihydropyridin-4-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): -3.9243903
• 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