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

• ChemBase编号: 694436
• 分子式: C24H31FN4O3
• 平均质量: 442.5263432
• 单一同位素质量: 442.23801909
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C24H31FN4O3/c1-4-26-23(31)20-15-28(13-17(2)3)16-21(22(20)30)24(32)29-10-8-27(9-11-29)14-18-6-5-7-19(25)12-18/h5-7,12,15-17H,4,8-11,13-14H2,1-3H3,(H,26,31)
• InChIKey: OLTMPPMQUPVDSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3430605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8226179
• LogD (pH = 7.4): 2.1962135
• Log P: 2.2038345
• 摩尔折射率: 122.7661 cm^3
• 极化性: 46.365215 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: 1.6
• LOG S: -4.18
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5