3-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carbonyl}-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 852696
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CC2)CCO)c([nH]c(cc1=O)C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)C(=O)c1c(=O)cc([nH]c1C)C
• InChI: InChI=1S/C21H26FN3O3/c1-14-11-19(27)20(15(2)23-14)21(28)25-9-8-24(18(13-25)7-10-26)12-16-3-5-17(22)6-4-16/h3-6,11,18,26H,7-10,12-13H2,1-2H3,(H,23,27)
• InChIKey: AIUKFEQZEPLRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carbonyl}-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carbonyl}-2,6-dimethyl-1H-pyridin-4-one
• 别名: 3-{[4-(4-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]carbonyl}-2,6-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.782787
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5366106
• LogD (pH = 7.4): 1.037274
• Log P: 1.0494691
• 摩尔折射率: 108.6515 cm^3
• 极化性: 40.25289 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.56
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 5