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

• ChemBase编号: 695725
• 分子式: C27H33FN4O3
• 平均质量: 480.5743232
• 单一同位素质量: 480.25366916
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1
• InChI: InChI=1S/C27H33FN4O3/c28-20-6-4-5-19(15-20)16-30-11-13-31(14-12-30)27(35)24-18-32(22-9-10-22)17-23(25(24)33)26(34)29-21-7-2-1-3-8-21/h4-6,15,17-18,21-22H,1-3,7-14,16H2,(H,29,34)
• InChIKey: QMXRNGAFFWRNGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4863417
• LogD (pH = 7.4): 2.8599374
• Log P: 2.8675585
• 摩尔折射率: 132.4987 cm^3
• 极化性: 50.43213 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.53
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6