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

• ChemBase编号: 765728
• 分子式: C28H37FN4O3
• 平均质量: 496.6167832
• 单一同位素质量: 496.28496928
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)F)C1CCCC1)C
• InChI: InChI=1S/C28H37FN4O3/c1-20(2)10-11-30-27(35)24-18-33(23-8-3-4-9-23)19-25(26(24)34)28(36)32-14-12-31(13-15-32)17-21-6-5-7-22(29)16-21/h5-7,16,18-20,23H,3-4,8-15,17H2,1-2H3,(H,30,35)
• InChIKey: YKPLDVODGZEBPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.401153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1871266
• LogD (pH = 7.4): 3.5607224
• Log P: 3.5683434
• 摩尔折射率: 139.1087 cm^3
• 极化性: 52.99101 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -6.21
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7