N-tert-butyl-1-(3-methylbutyl)-4-oxo-5-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 356628
• 分子式: C27H44N4O3
• 平均质量: 472.66326
• 单一同位素质量: 472.34134129
• SMILES: c1(c(=O)c(C(=O)NC(C)(C)C)cn(c1)CCC(C)C)C(=O)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(CCn1cc(C(=O)N2CCC(CC2)C(N2CCCC2)C)c(=O)c(c1)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C27H44N4O3/c1-19(2)9-14-29-17-22(25(33)28-27(4,5)6)24(32)23(18-29)26(34)31-15-10-21(11-16-31)20(3)30-12-7-8-13-30/h17-21H,7-16H2,1-6H3,(H,28,33)
• InChIKey: ANRQEUVDBHGEFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-1-(3-methylbutyl)-4-oxo-5-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-tert-butyl-1-(3-methylbutyl)-4-oxo-5-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyridine-3-carboxamide
• 别名: N-(tert-butyl)-1-(3-methylbutyl)-4-oxo-5-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.286465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5736651
• LogD (pH = 7.4): 0.4983549
• Log P: 2.8630857
• 摩尔折射率: 137.8509 cm^3
• 极化性: 52.940296 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.36
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7