1-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 542098
• 分子式: C19H19F3N2O3
• 平均质量: 380.3609696
• 单一同位素质量: 380.13477714
• SMILES: n1(c(=O)cccc1)CC(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)Cn1ccccc1=O
• InChI: InChI=1S/C19H19F3N2O3/c20-19(21,22)15-5-3-4-14(12-15)18(27)7-10-23(11-8-18)17(26)13-24-9-2-1-6-16(24)25/h1-6,9,12,27H,7-8,10-11,13H2
• InChIKey: CQEPLHOBQCWFNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-oxoethyl)pyridin-2-one
• 别名: 1-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-oxoethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.928106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2030807
• LogD (pH = 7.4): 1.2030805
• Log P: 1.2030807
• 摩尔折射率: 94.8424 cm^3
• 极化性: 34.658 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.33
• LOG S: -3.11
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4