3-[3-(2-methoxyethyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]-3-methylpiperidine

• ChemBase编号: 419048
• 分子式: C18H23F3N4O
• 平均质量: 368.3966296
• 单一同位素质量: 368.18239604
• SMILES: c1(n(nc(n1)CCOC)c1ccc(C(F)(F)F)cc1)C1(CNCCC1)C
• Canonical SMILES: COCCc1nn(c(n1)C1(C)CCCNC1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N4O/c1-17(9-3-10-22-12-17)16-23-15(8-11-26-2)24-25(16)14-6-4-13(5-7-14)18(19,20)21/h4-7,22H,3,8-12H2,1-2H3
• InChIKey: IJCJUIBDKYDEGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyethyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]-3-methylpiperidine
• IUPAC传统名: 3-[5-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-3-methylpiperidine
• 别名: 3-{3-(2-methoxyethyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3598444
• LogD (pH = 7.4): 1.5624484
• Log P: 3.636353
• 摩尔折射率: 94.564 cm^3
• 极化性: 35.449085 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.62
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6