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

• ChemBase编号: 774299
• 分子式: C14H19F3N2O
• 平均质量: 288.3086696
• 单一同位素质量: 288.1449479
• SMILES: c1(c(=O)n(ccc1)CCC1N(C)CCCC1)C(F)(F)F
• Canonical SMILES: CN1CCCCC1CCn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C14H19F3N2O/c1-18-8-3-2-5-11(18)7-10-19-9-4-6-12(13(19)20)14(15,16)17/h4,6,9,11H,2-3,5,7-8,10H2,1H3
• InChIKey: BCVVSVMFBCZTSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.2955712
• LogD (pH = 7.4): 0.20006588
• Log P: 1.989253
• 摩尔折射率: 72.9283 cm^3
• 极化性: 26.56959 Å^3
• 极化表面积: 23.55 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: 2.37
• LOG S: -3.33
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4