N-tert-butyl-5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 746934
• 分子式: C25H33ClN4O3
• 平均质量: 473.00752
• 单一同位素质量: 472.22411862
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: CC(n1cc(C(=O)N2CCN(CC2)c2cc(Cl)ccc2C)c(=O)c(c1)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C25H33ClN4O3/c1-16(2)30-14-19(23(32)27-25(4,5)6)22(31)20(15-30)24(33)29-11-9-28(10-12-29)21-13-18(26)8-7-17(21)3/h7-8,13-16H,9-12H2,1-6H3,(H,27,32)
• InChIKey: SFUZJBZXYDKXKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-tert-butyl-5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1-isopropyl-4-oxopyridine-3-carboxamide
• 别名: N-(tert-butyl)-5-{[4-(5-chloro-2-methylphenyl)-1-piperazinyl]carbonyl}-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.175438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5713956
• LogD (pH = 7.4): 3.5714762
• Log P: 3.5714772
• 摩尔折射率: 132.7618 cm^3
• 极化性: 49.947487 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -7.04
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4