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

• ChemBase编号: 509731
• 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)NCCCC)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)C)C1CCCCC1
• InChI: InChI=1S/C29H40N4O3/c1-3-4-13-30-28(35)25-20-33(24-11-6-5-7-12-24)21-26(27(25)34)29(36)32-16-14-31(15-17-32)19-23-10-8-9-22(2)18-23/h8-10,18,20-21,24H,3-7,11-17,19H2,1-2H3,(H,30,35)
• InChIKey: LSTRGGWFOACRHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-cyclohexyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-butyl-1-cyclohexyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4-oxopyridine-3-carboxamide
• 别名: N-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: 15.40154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0823479
• LogD (pH = 7.4): 4.048229
• Log P: 4.0966125
• 摩尔折射率: 143.9859 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -6.43
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6