N-benzyl-5-(4-cyclopentylpiperazine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 792990
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: CC(n1cc(C(=O)N2CCN(CC2)C2CCCC2)c(=O)c(c1)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C26H34N4O3/c1-19(2)30-17-22(25(32)27-16-20-8-4-3-5-9-20)24(31)23(18-30)26(33)29-14-12-28(13-15-29)21-10-6-7-11-21/h3-5,8-9,17-19,21H,6-7,10-16H2,1-2H3,(H,27,32)
• InChIKey: RMKCAIWHSNBLDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-(4-cyclopentylpiperazine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-5-(4-cyclopentylpiperazine-1-carbonyl)-1-isopropyl-4-oxopyridine-3-carboxamide
• 别名: N-benzyl-5-[(4-cyclopentyl-1-piperazinyl)carbonyl]-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.119509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75951797
• LogD (pH = 7.4): 2.320131
• Log P: 2.5881064
• 摩尔折射率: 129.6375 cm^3
• 极化性: 49.64114 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -5.15
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5