N-tert-butyl-1-cyclohexyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 756870
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C29H40N4O3/c1-21-9-8-10-22(17-21)18-31-13-15-32(16-14-31)28(36)25-20-33(23-11-6-5-7-12-23)19-24(26(25)34)27(35)30-29(2,3)4/h8-10,17,19-20,23H,5-7,11-16,18H2,1-4H3,(H,30,35)
• InChIKey: HTGNTPXRIFRVEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-1-cyclohexyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-tert-butyl-1-cyclohexyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4-oxopyridine-3-carboxamide
• 别名: N-(tert-butyl)-1-cyclohexyl-5-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.204287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8124084
• LogD (pH = 7.4): 3.7782898
• Log P: 3.826673
• 摩尔折射率: 143.9179 cm^3
• 极化性: 55.088177 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: 3.24
• LOG S: -6.21
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6