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

• ChemBase编号: 552532
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCN(CC2)C2CCCC2)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C23H36N4O3/c1-16(2)13-25-14-19(22(29)24-17(3)4)21(28)20(15-25)23(30)27-11-9-26(10-12-27)18-7-5-6-8-18/h14-18H,5-13H2,1-4H3,(H,24,29)
• InChIKey: UJPNGBQDABTNEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.275445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27934796
• LogD (pH = 7.4): 1.839961
• Log P: 2.1079364
• 摩尔折射率: 118.7691 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.06
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4