1-cyclopentyl-5-(4-cyclopentylpiperazine-1-carbonyl)-N-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 505416
• 分子式: C26H40N4O3
• 平均质量: 456.6208
• 单一同位素质量: 456.31004116
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)C1CCCC1)C1CCCC1)C
• InChI: InChI=1S/C26H40N4O3/c1-19(2)11-12-27-25(32)22-17-30(21-9-5-6-10-21)18-23(24(22)31)26(33)29-15-13-28(14-16-29)20-7-3-4-8-20/h17-21H,3-16H2,1-2H3,(H,27,32)
• InChIKey: ZHDHWQPSDNFDOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-(4-cyclopentylpiperazine-1-carbonyl)-N-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-(4-cyclopentylpiperazine-1-carbonyl)-N-(3-methylbutyl)-4-oxopyridine-3-carboxamide
• 别名: 1-cyclopentyl-5-[(4-cyclopentyl-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): 1.2272817
• LogD (pH = 7.4): 2.7878947
• Log P: 3.05587
• 摩尔折射率: 130.6929 cm^3
• 极化性: 50.373116 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: 2.47
• LOG S: -5.7
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6