N-(cyclohexylmethyl)-5-(4-cyclopentylpiperazine-1-carbonyl)-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 855156
• 分子式: C26H38N4O3
• 平均质量: 454.60492
• 单一同位素质量: 454.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H38N4O3/c31-24-22(25(32)27-16-19-6-2-1-3-7-19)17-30(21-10-11-21)18-23(24)26(33)29-14-12-28(13-15-29)20-8-4-5-9-20/h17-21H,1-16H2,(H,27,32)
• InChIKey: HRHGAOPOHYTTSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-5-(4-cyclopentylpiperazine-1-carbonyl)-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-5-(4-cyclopentylpiperazine-1-carbonyl)-1-cyclopropyl-4-oxopyridine-3-carboxamide
• 别名: N-(cyclohexylmethyl)-5-[(4-cyclopentyl-1-piperazinyl)carbonyl]-1-cyclopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.311542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84150946
• LogD (pH = 7.4): 2.4021227
• Log P: 2.670098
• 摩尔折射率: 128.8137 cm^3
• 极化性: 49.64774 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: 2.01
• LOG S: -5.45
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6