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

• ChemBase编号: 649128
• 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)CCC(C)C)C(=O)NC)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C24H31FN4O3/c1-17(2)7-8-28-15-20(23(31)26-3)22(30)21(16-28)24(32)29-11-9-27(10-12-29)14-18-5-4-6-19(25)13-18/h4-6,13,15-17H,7-12,14H2,1-3H3,(H,26,31)
• InChIKey: KJZBFJKAKUDJGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.452695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.832425
• LogD (pH = 7.4): 2.2060206
• Log P: 2.2136414
• 摩尔折射率: 122.6955 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: -4.49
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6