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

• ChemBase编号: 823055
• 分子式: C16H15F4N3O
• 平均质量: 341.3034128
• 单一同位素质量: 341.115125
• SMILES: n1c(C(F)(F)F)nccc1N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)c1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C16H15F4N3O/c17-11-1-3-12(4-2-11)24-13-6-9-23(10-7-13)14-5-8-21-15(22-14)16(18,19)20/h1-5,8,13H,6-7,9-10H2
• InChIKey: HVLCEWBKVJZNDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine
• 别名: 4-[4-(4-fluorophenoxy)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): 4.2270765
• LogD (pH = 7.4): 4.2271204
• Log P: 4.227121
• 摩尔折射率: 81.2996 cm^3
• 极化性: 29.340502 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: 2.65
• LOG S: -4.94
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4