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

• ChemBase编号: 392952
• 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(C(=O)NC(C)(C)C)cn(c1)CCC(C)C
• Canonical SMILES: CC(CCn1cc(C(=O)N2CCCCC2c2cccnc2)c(=O)c(c1)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C26H36N4O3/c1-18(2)11-14-29-16-20(24(32)28-26(3,4)5)23(31)21(17-29)25(33)30-13-7-6-10-22(30)19-9-8-12-27-15-19/h8-9,12,15-18,22H,6-7,10-11,13-14H2,1-5H3,(H,28,32)
• InChIKey: UGLJSNAXRUZLLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-1-(3-methylbutyl)-4-oxo-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-tert-butyl-1-(3-methylbutyl)-4-oxo-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyridine-3-carboxamide
• 别名: N-(tert-butyl)-1-(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: 15.112467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9016526
• LogD (pH = 7.4): 2.9692874
• Log P: 2.9702404
• 摩尔折射率: 129.8899 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -6.0
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6