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

• ChemBase编号: 751031
• 分子式: C27H31FN4O4
• 平均质量: 494.5578432
• 单一同位素质量: 494.23293371
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1occc1)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCC(n1cc(C(=O)N2CCN(CC2)Cc2cccc(c2)F)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C27H31FN4O4/c1-3-19(2)32-17-23(26(34)29-15-22-8-5-13-36-22)25(33)24(18-32)27(35)31-11-9-30(10-12-31)16-20-6-4-7-21(28)14-20/h4-8,13-14,17-19H,3,9-12,15-16H2,1-2H3,(H,29,34)
• InChIKey: KZPNGUPPHNISCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-N-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-N-(furan-2-ylmethyl)-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 1-sec-butyl-5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-N-(2-furylmethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.102939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.302132
• LogD (pH = 7.4): 2.675727
• Log P: 2.6833484
• 摩尔折射率: 134.9682 cm^3
• 极化性: 50.99647 Å^3
• 极化表面积: 86.1 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.73
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 7