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

• ChemBase编号: 751623
• 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)Cc1occc1)C(=O)NCCCC)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C27H31FN4O4/c1-2-3-9-29-26(34)23-18-31(17-22-8-5-14-36-22)19-24(25(23)33)27(35)32-12-10-30(11-13-32)16-20-6-4-7-21(28)15-20/h4-8,14-15,18-19H,2-3,9-13,16-17H2,1H3,(H,29,34)
• InChIKey: UMMCFCVYQADOEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.904955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3301256
• LogD (pH = 7.4): 2.7037213
• Log P: 2.711342
• 摩尔折射率: 135.1504 cm^3
• 极化性: 50.996418 Å^3
• 极化表面积: 86.1 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.99
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 7