1-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 785040
• 分子式: C18H16F4N2O2
• 平均质量: 368.3254528
• 单一同位素质量: 368.11479064
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C18H16F4N2O2/c19-14-6-3-12(4-7-14)15-2-1-9-24(15)17(26)11-23-10-13(18(20,21)22)5-8-16(23)25/h3-8,10,15H,1-2,9,11H2
• InChIKey: LKKIECFWZDPVFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-[2-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-5-(trifluoromethyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 16.214216
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2994587
• LogD (pH = 7.4): 2.2994587
• Log P: 2.2994587
• 摩尔折射率: 87.8969 cm^3
• 极化性: 31.980095 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4