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

• ChemBase编号: 465158
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC)C(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C27H36N4O4/c1-3-28-26(33)23-18-29(17-20-7-5-4-6-8-20)19-24(25(23)32)27(34)31-15-13-30(14-16-31)21-9-11-22(35-2)12-10-21/h9-12,18-20H,3-8,13-17H2,1-2H3,(H,28,33)
• InChIKey: RBCDCLAVCAHBIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.387831
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9269218
• LogD (pH = 7.4): 2.9399202
• Log P: 2.9400885
• 摩尔折射率: 136.8996 cm^3
• 极化性: 51.78438 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: 1.56
• LOG S: -5.86
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5