2-(2H-1,3-benzodioxol-5-yl)-1-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 597219
• 分子式: C21H20F3N3O2
• 平均质量: 403.3976096
• 单一同位素质量: 403.15076156
• SMILES: c1(nc2c(n1C1CCN(CC1)C)ccc(C(F)(F)F)c2)c1cc2c(OCO2)cc1
• Canonical SMILES: CN1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20F3N3O2/c1-26-8-6-15(7-9-26)27-17-4-3-14(21(22,23)24)11-16(17)25-20(27)13-2-5-18-19(10-13)29-12-28-18/h2-5,10-11,15H,6-9,12H2,1H3
• InChIKey: YQQPWIROQZMWFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 2-(1,3-benzodioxol-5-yl)-1-(1-methyl-4-piperidinyl)-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63625646
• LogD (pH = 7.4): 2.115776
• Log P: 4.0358386
• 摩尔折射率: 112.1585 cm^3
• 极化性: 40.083275 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.49
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 2