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

• ChemBase编号: 666891
• 分子式: C26H29F3N4O2
• 平均质量: 486.5292696
• 单一同位素质量: 486.22426085
• SMILES: c1(nc2c(n1C1CCN(C3CCN(CC3)C)CC1)ccc(C(F)(F)F)c2)c1cc2c(OCO2)cc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H29F3N4O2/c1-31-10-6-19(7-11-31)32-12-8-20(9-13-32)33-22-4-3-18(26(27,28)29)15-21(22)30-25(33)17-2-5-23-24(14-17)35-16-34-23/h2-5,14-15,19-20H,6-13,16H2,1H3
• InChIKey: YSBTVHZYGHEFEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-benzimidazol-1-yl]-1'-methyl-1,4'-bipiperidine

理论计算性质

JChem

• 摩尔折射率: 137.6096 cm^3
• 极化性: 50.06347 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1711026
• LogD (pH = 7.4): 0.95524335
• Log P: 4.0626445

Provided by Chembridge

• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.32