N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 741967
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCCCC2c2cccnc2)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C26H36N4O3/c1-18(2)10-12-28-25(32)21-16-29(15-19(3)4)17-22(24(21)31)26(33)30-13-6-5-9-23(30)20-8-7-11-27-14-20/h7-8,11,14,16-19,23H,5-6,9-10,12-13,15H2,1-4H3,(H,28,32)
• InChIKey: DLBZFVWEPSOQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyridine-3-carboxamide
• 别名: 1-isobutyl-N-(3-methylbutyl)-4-oxo-5-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.309328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0919962
• LogD (pH = 7.4): 3.159631
• Log P: 3.160584
• 摩尔折射率: 129.8285 cm^3
• 极化性: 49.78576 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.97
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6