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

• ChemBase编号: 356499
• 分子式: C13H17F3N2O
• 平均质量: 274.2820896
• 单一同位素质量: 274.12929783
• SMILES: c1(c(=O)n(CC2CN(CCC2)C)ccc1)C(F)(F)F
• Canonical SMILES: CN1CCCC(C1)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C13H17F3N2O/c1-17-6-2-4-10(8-17)9-18-7-3-5-11(12(18)19)13(14,15)16/h3,5,7,10H,2,4,6,8-9H2,1H3
• InChIKey: ITRTZUSVTSGQIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methylpiperidin-3-yl)methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(1-methylpiperidin-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(1-methylpiperidin-3-yl)methyl]-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): -1.6303967
• LogD (pH = 7.4): -0.002363683
• Log P: 1.5294791
• 摩尔折射率: 68.4019 cm^3
• 极化性: 24.755438 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.77
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 3