4-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 588647
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN3O3/c1-2-21-9-7-13(11-15(21)23)18(25)22-10-8-20-17(24)16(22)12-3-5-14(19)6-4-12/h3-7,9,11,16H,2,8,10H2,1H3,(H,20,24)
• InChIKey: RMUBKOOHUCMHRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-(1-ethyl-2-oxopyridine-4-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• 别名: 4-[(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-3-(4-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.130776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47513202
• LogD (pH = 7.4): 0.47513175
• Log P: 0.47513247
• 摩尔折射率: 90.7142 cm^3
• 极化性: 33.83549 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.36
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3