N-tert-butyl-1-cyclohexyl-5-(4-cyclopentylpiperazine-1-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 711772
• 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)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H40N4O3/c1-26(2,3)27-24(32)21-17-30(20-9-5-4-6-10-20)18-22(23(21)31)25(33)29-15-13-28(14-16-29)19-11-7-8-12-19/h17-20H,4-16H2,1-3H3,(H,27,32)
• InChIKey: YEXHODMMVRHCKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.675505
• Log P: 2.9434803
• 摩尔折射率: 130.6773 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: 5
• 里宾斯基五规则: true
• Acid pKa: 15.204287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1148919

Provided by Chembridge

• Log P: 2.28
• LOG S: -5.52
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1