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

• ChemBase编号: 824603
• 分子式: C25H26F3N3O3
• 平均质量: 473.4874496
• 单一同位素质量: 473.19262637
• SMILES: c1(nc2c(n1C1CCN(Cc3cc4c(OCO4)cc3)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: FC(c1ccc2c(c1)nc(n2C1CCN(CC1)Cc1ccc2c(c1)OCO2)C1CCCO1)(F)F
• InChI: InChI=1S/C25H26F3N3O3/c26-25(27,28)17-4-5-20-19(13-17)29-24(22-2-1-11-32-22)31(20)18-7-9-30(10-8-18)14-16-3-6-21-23(12-16)34-15-33-21/h3-6,12-13,18,22H,1-2,7-11,14-15H2
• InChIKey: OMJVEUMVQHNHCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-(oxolan-2-yl)-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 1-[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidinyl]-2-(tetrahydro-2-furanyl)-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5524288
• LogD (pH = 7.4): 3.3386717
• Log P: 4.302238
• 摩尔折射率: 119.8499 cm^3
• 极化性: 46.77501 Å^3
• 极化表面积: 48.75 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: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.16
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 4