2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 688601
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: FC(c1ccnc(n1)N1CCC(CC1)OCc1cccnc1)(F)F
• InChI: InChI=1S/C16H17F3N4O/c17-16(18,19)14-3-7-21-15(22-14)23-8-4-13(5-9-23)24-11-12-2-1-6-20-10-12/h1-3,6-7,10,13H,4-5,8-9,11H2
• InChIKey: FIAFVGFWCGOFAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
• 别名: 2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5075986
• LogD (pH = 7.4): 2.5674193
• Log P: 2.568251
• 摩尔折射率: 83.6298 cm^3
• 极化性: 30.523184 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.91
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5