4-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-[(2-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 439272
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCN(C(=O)C1)Cc1ccccc1F
• InChI: InChI=1S/C20H22FN3O3/c1-3-24-14(2)8-9-16(20(24)27)19(26)23-11-10-22(18(25)13-23)12-15-6-4-5-7-17(15)21/h4-9H,3,10-13H2,1-2H3
• InChIKey: BDTABCZDYVFRFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-[(2-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(1-ethyl-6-methyl-2-oxopyridine-3-carbonyl)-1-[(2-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-[(1-ethyl-6-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-(2-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.403053
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.841114
• LogD (pH = 7.4): 0.84111416
• Log P: 0.84111416
• 摩尔折射率: 101.7598 cm^3
• 极化性: 37.498745 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.69
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4