N-(cyclohexylmethyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 425663
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1)C(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C(C)C
• InChI: InChI=1S/C28H38N4O4/c1-20(2)32-18-24(27(34)29-17-21-7-5-4-6-8-21)26(33)25(19-32)28(35)31-15-13-30(14-16-31)22-9-11-23(36-3)12-10-22/h9-12,18-21H,4-8,13-17H2,1-3H3,(H,29,34)
• InChIKey: BBWFNJKIPPOOQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-1-isopropyl-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxopyridine-3-carboxamide
• 别名: N-(cyclohexylmethyl)-1-isopropyl-5-{[4-(4-methoxyphenyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.402246
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3434968
• LogD (pH = 7.4): 3.3564951
• Log P: 3.3566635
• 摩尔折射率: 141.3184 cm^3
• 极化性: 53.623234 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -6.71
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5