N-cyclopropyl-1-[1-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 790089
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1ccc([nH]c1=O)C)NC1CC1
• InChI: InChI=1S/C21H30N4O3/c1-14-2-5-18(20(27)22-14)21(28)25-12-8-17(9-13-25)24-10-6-15(7-11-24)19(26)23-16-3-4-16/h2,5,15-17H,3-4,6-13H2,1H3,(H,22,27)(H,23,26)
• InChIKey: ORCXJAYOOJAOFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-[(6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.766085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8911514
• LogD (pH = 7.4): -2.45291
• Log P: -0.70956624
• 摩尔折射率: 109.3174 cm^3
• 极化性: 41.1803 Å^3
• 极化表面积: 81.75 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: 2
• Log P: -0.7
• LOG S: -2.73
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4