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

• ChemBase编号: 677713
• 分子式: C25H33FN4O3
• 平均质量: 456.5529232
• 单一同位素质量: 456.25366916
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)F)C(C)C)C
• InChI: InChI=1S/C25H33FN4O3/c1-17(2)13-27-24(32)21-15-30(18(3)4)16-22(23(21)31)25(33)29-10-8-28(9-11-29)14-19-6-5-7-20(26)12-19/h5-7,12,15-18H,8-11,13-14H2,1-4H3,(H,27,32)
• InChIKey: HLSNSUIGVRUSEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.364191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2391927
• LogD (pH = 7.4): 2.6127887
• Log P: 2.6204095
• 摩尔折射率: 127.1849 cm^3
• 极化性: 48.20152 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: 1.91
• LOG S: -4.85
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5