1-{2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 688645
• 分子式: C19H16F4N2O2
• 平均质量: 380.3361528
• 单一同位素质量: 380.11479064
• SMILES: c1(c(=O)n(CC(=O)N2CC=C(c3ccc(cc3)F)CC2)ccc1)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C19H16F4N2O2/c20-15-5-3-13(4-6-15)14-7-10-24(11-8-14)17(26)12-25-9-1-2-16(18(25)27)19(21,22)23/h1-7,9H,8,10-12H2
• InChIKey: HMWONOJUMMMDQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.250338
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.421861
• LogD (pH = 7.4): 2.421861
• Log P: 2.421861
• 摩尔折射率: 93.6298 cm^3
• 极化性: 33.60424 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: 3.19
• LOG S: -4.7
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4