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

• ChemBase编号: 775863
• 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(C)C)C(=O)NC(c1occc1)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC(c1ccco1)C)C(C)C
• InChI: InChI=1S/C27H31FN4O4/c1-18(2)32-16-22(26(34)29-19(3)24-8-5-13-36-24)25(33)23(17-32)27(35)31-11-9-30(10-12-31)15-20-6-4-7-21(28)14-20/h4-8,13-14,16-19H,9-12,15H2,1-3H3,(H,29,34)
• InChIKey: XEGSJRCBMYIKGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.75413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1961846
• LogD (pH = 7.4): 2.5697784
• Log P: 2.5774012
• 摩尔折射率: 134.863 cm^3
• 极化性: 50.99614 Å^3
• 极化表面积: 86.1 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.22
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 6