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

• ChemBase编号: 331259
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1ccccc1)C1CCCC1)C
• InChI: InChI=1S/C27H36N4O3/c1-20(2)12-13-28-26(33)23-18-31(22-10-6-7-11-22)19-24(25(23)32)27(34)30-16-14-29(15-17-30)21-8-4-3-5-9-21/h3-5,8-9,18-20,22H,6-7,10-17H2,1-2H3,(H,28,33)
• InChIKey: HCJOBKWUHWROHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-(3-methylbutyl)-4-oxo-5-(4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-(3-methylbutyl)-4-oxo-5-(4-phenylpiperazine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-(3-methylbutyl)-4-oxo-5-[(4-phenyl-1-piperazinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.82
• LOG S: -7.23
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 134.7782 cm^3
• 极化性: 51.10018 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
• Acid pKa: 15.404158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.588657
• LogD (pH = 7.4): 3.5922425
• Log P: 3.5922885