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

• ChemBase编号: 737363
• 分子式: C28H37FN4O3
• 平均质量: 496.6167832
• 单一同位素质量: 496.28496928
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC1CCCCC1)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CC(NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C28H37FN4O3/c1-20(2)30-27(35)24-18-32(16-21-7-4-3-5-8-21)19-25(26(24)34)28(36)33-13-11-31(12-14-33)17-22-9-6-10-23(29)15-22/h6,9-10,15,18-21H,3-5,7-8,11-14,16-17H2,1-2H3,(H,30,35)
• InChIKey: YDLUYOIEXIWJRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.303018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.109173
• LogD (pH = 7.4): 3.4827688
• Log P: 3.4903896
• 摩尔折射率: 139.1857 cm^3
• 极化性: 52.99101 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: 3.1
• LOG S: -5.34
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6