1-cyclopentyl-N-(3-methylbutyl)-4-oxo-5-[4-(propan-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 669187
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)C(C)C)C1CCCC1)C
• InChI: InChI=1S/C24H38N4O3/c1-17(2)9-10-25-23(30)20-15-28(19-7-5-6-8-19)16-21(22(20)29)24(31)27-13-11-26(12-14-27)18(3)4/h15-19H,5-14H2,1-4H3,(H,25,30)
• InChIKey: SORKGMXXZNNNLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.401153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0750651
• LogD (pH = 7.4): 2.3587558
• Log P: 2.4745512
• 摩尔折射率: 123.4471 cm^3
• 极化性: 47.419205 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: 1.92
• LOG S: -4.85
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5