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

• ChemBase编号: 692009
• 分子式: C24H38N4O4
• 平均质量: 446.58292
• 单一同位素质量: 446.28930572
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCCC(C)C)C1CCCC1
• InChI: InChI=1S/C24H38N4O4/c1-18(2)8-9-25-23(30)20-16-28(19-6-4-5-7-19)17-21(22(20)29)24(31)27-12-10-26(11-13-27)14-15-32-3/h16-19H,4-15H2,1-3H3,(H,25,30)
• InChIKey: MPIVPNTWRPTMJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.401153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.84338975
• LogD (pH = 7.4): 1.6252307
• Log P: 1.6541928
• 摩尔折射率: 125.3232 cm^3
• 极化性: 48.125183 Å^3
• 极化表面积: 82.19 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.22
• 极化表面积: 83.88 Å^2