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

• ChemBase编号: 664046
• 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(CC1)OCc1ccccc1
• Canonical SMILES: FC(c1nccc(n1)N1CCC(CC1)OCc1ccccc1)(F)F
• InChI: InChI=1S/C17H18F3N3O/c18-17(19,20)16-21-9-6-15(22-16)23-10-7-14(8-11-23)24-12-13-4-2-1-3-5-13/h1-6,9,14H,7-8,10-12H2
• InChIKey: RMYZRPIDEHFGAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(benzyloxy)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-[4-(benzyloxy)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine
• 别名: 4-[4-(benzyloxy)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): 4.0882373
• LogD (pH = 7.4): 4.088281
• Log P: 4.0882816
• 摩尔折射率: 86.1871 cm^3
• 极化性: 31.352802 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.49
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5