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

• ChemBase编号: 682557
• 分子式: C27H37FN4O3
• 平均质量: 484.6060832
• 单一同位素质量: 484.28496928
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCC(C)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CC(CCn1cc(C(=O)N2CCN(CC2)Cc2cccc(c2)F)c(=O)c(c1)C(=O)NCC(C)C)C
• InChI: InChI=1S/C27H37FN4O3/c1-19(2)8-9-31-17-23(26(34)29-15-20(3)4)25(33)24(18-31)27(35)32-12-10-30(11-13-32)16-21-6-5-7-22(28)14-21/h5-7,14,17-20H,8-13,15-16H2,1-4H3,(H,29,34)
• InChIKey: JNIMTTAKFVPAIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.438302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0767279
• LogD (pH = 7.4): 3.4503238
• Log P: 3.4579446
• 摩尔折射率: 136.4397 cm^3
• 极化性: 51.876102 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.72
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7