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

• ChemBase编号: 589427
• 分子式: C28H35FN4O3
• 平均质量: 494.6009032
• 单一同位素质量: 494.26931922
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)CC1CCCCC1)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC1CC1
• InChI: InChI=1S/C28H35FN4O3/c29-22-8-4-7-21(15-22)17-31-11-13-33(14-12-31)28(36)25-19-32(16-20-5-2-1-3-6-20)18-24(26(25)34)27(35)30-23-9-10-23/h4,7-8,15,18-20,23H,1-3,5-6,9-14,16-17H2,(H,30,35)
• InChIKey: HXXSQCIHQBLYLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.202461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8013546
• LogD (pH = 7.4): 3.1749501
• Log P: 3.1825712
• 摩尔折射率: 137.2295 cm^3
• 极化性: 52.26875 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: 2.62
• LOG S: -5.34
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7