1-(cyclohexylmethyl)-N-ethyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 820933
• 分子式: C27H35FN4O3
• 平均质量: 482.5902032
• 单一同位素质量: 482.26931922
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C27H35FN4O3/c1-2-29-26(34)23-18-31(16-20-7-4-3-5-8-20)19-24(25(23)33)27(35)32-13-11-30(12-14-32)17-21-9-6-10-22(28)15-21/h6,9-10,15,18-20H,2-5,7-8,11-14,16-17H2,1H3,(H,29,34)
• InChIKey: MVHVREPKJGQQEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.376174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.692598
• LogD (pH = 7.4): 3.0661936
• Log P: 3.0738146
• 摩尔折射率: 134.7669 cm^3
• 极化性: 51.153595 Å^3
• 极化表面积: 72.96 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: 2.79
• LOG S: -5.06
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6