1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one

• ChemBase编号: 714607
• 分子式: C25H26F3N3O3
• 平均质量: 473.4874496
• 单一同位素质量: 473.19262637
• SMILES: c1(nc2c(n1C1CCN(C(=O)C(C)(C)C)CC1)ccc(C(F)(F)F)c2)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C(C)(C)C)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H26F3N3O3/c1-24(2,3)23(32)30-10-8-17(9-11-30)31-19-6-5-16(25(26,27)28)13-18(19)29-22(31)15-4-7-20-21(12-15)34-14-33-20/h4-7,12-13,17H,8-11,14H2,1-3H3
• InChIKey: PTWGFBNROUJQGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• 别名: 2-(1,3-benzodioxol-5-yl)-1-[1-(2,2-dimethylpropanoyl)-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): 4.9918365
• LogD (pH = 7.4): 5.061301
• Log P: 5.062269
• 摩尔折射率: 130.1321 cm^3
• 极化性: 47.228317 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.33
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3