4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 702932
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: n1c(C(F)(F)F)nccc1N1CCC(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C1CCN(CC1)c1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O/c1-24-14-5-3-2-4-13(14)12-7-10-23(11-8-12)15-6-9-21-16(22-15)17(18,19)20/h2-6,9,12H,7-8,10-11H2,1H3
• InChIKey: JQLGRAFDQHZTRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5124736
• LogD (pH = 7.4): 4.5125175
• Log P: 4.512518
• 摩尔折射率: 86.3478 cm^3
• 极化性: 31.270401 Å^3
• 极化表面积: 38.25 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: 2.86
• LOG S: -5.21
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4