2-[2-(1-methylpiperidin-2-yl)ethyl]-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 723011
• 分子式: C13H18F3N3
• 平均质量: 273.2973296
• 单一同位素质量: 273.14528225
• SMILES: C(c1nc(ncc1)CCC1N(C)CCCC1)(F)(F)F
• Canonical SMILES: CN1CCCCC1CCc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C13H18F3N3/c1-19-9-3-2-4-10(19)5-6-12-17-8-7-11(18-12)13(14,15)16/h7-8,10H,2-6,9H2,1H3
• InChIKey: WFVDPDFVFXNNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methylpiperidin-2-yl)ethyl]-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-[2-(1-methylpiperidin-2-yl)ethyl]-4-(trifluoromethyl)pyrimidine
• 别名: 2-[2-(1-methylpiperidin-2-yl)ethyl]-4-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2506594
• LogD (pH = 7.4): 1.394029
• Log P: 3.0316262
• 摩尔折射率: 67.644 cm^3
• 极化性: 25.077381 Å^3
• 极化表面积: 29.02 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: 0
• Log P: 2.28
• LOG S: -2.13
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4