1-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 376122
• 分子式: C16H21F3N2O3
• 平均质量: 346.3447496
• 单一同位素质量: 346.1504272
• SMILES: c1(c(=O)n(CC(=O)N2CC(OCCC)CCC2)ccc1)C(F)(F)F
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O3/c1-2-9-24-12-5-3-7-20(10-12)14(22)11-21-8-4-6-13(15(21)23)16(17,18)19/h4,6,8,12H,2-3,5,7,9-11H2,1H3
• InChIKey: HIDDRTJLVCYDHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.269001
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4168278
• LogD (pH = 7.4): 1.4168278
• Log P: 1.4168278
• 摩尔折射率: 83.4591 cm^3
• 极化性: 30.768126 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.31
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6