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

• ChemBase编号: 532167
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCCC)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)C1CCCC1)C(C)C
• InChI: InChI=1S/C23H36N4O3/c1-4-5-10-24-22(29)19-15-27(17(2)3)16-20(21(19)28)23(30)26-13-11-25(12-14-26)18-8-6-7-9-18/h15-18H,4-14H2,1-3H3,(H,24,29)
• InChIKey: DBBHEXAZGUTISW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.373975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35894376
• LogD (pH = 7.4): 1.9195569
• Log P: 2.1875322
• 摩尔折射率: 118.8985 cm^3
• 极化性: 45.57979 Å^3
• 极化表面积: 72.96 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: 1.44
• LOG S: -4.52
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4