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

• ChemBase编号: 825565
• 分子式: C26H26F3N3O3
• 平均质量: 485.4981496
• 单一同位素质量: 485.19262637
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3cc4c(OCO4)cc3)CC1)ccc(C(F)(F)F)c2)C1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H26F3N3O3/c27-26(28,29)18-5-6-21-20(14-18)30-25(17-2-1-3-17)32(21)19-8-10-31(11-9-19)24(33)13-16-4-7-22-23(12-16)35-15-34-22/h4-7,12,14,17,19H,1-3,8-11,13,15H2
• InChIKey: KEMZXWHFMMINHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-{4-[2-cyclobutyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-{4-[2-cyclobutyl-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-[1-(1,3-benzodioxol-5-ylacetyl)-4-piperidinyl]-2-cyclobutyl-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): 4.0683107
• LogD (pH = 7.4): 4.412638
• Log P: 4.419732
• 摩尔折射率: 122.4909 cm^3
• 极化性: 47.625885 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 3.78
• LOG S: -6.87
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4