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

• ChemBase编号: 751217
• 分子式: C26H28F3N3O3
• 平均质量: 487.5140296
• 单一同位素质量: 487.20827643
• SMILES: c1(nc2c(n1C1CCN(C(=O)C(CC)CC)CC1)ccc(C(F)(F)F)c2)c1cc2c(OCO2)cc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C26H28F3N3O3/c1-3-16(4-2)25(33)31-11-9-19(10-12-31)32-21-7-6-18(26(27,28)29)14-20(21)30-24(32)17-5-8-22-23(13-17)35-15-34-22/h5-8,13-14,16,19H,3-4,9-12,15H2,1-2H3
• InChIKey: JVDMNOPTPFCSFB-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-ethylbutan-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-ethylbutan-1-one
• 别名: 2-(1,3-benzodioxol-5-yl)-1-[1-(2-ethylbutanoyl)-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): 5.3249593
• LogD (pH = 7.4): 5.394424
• Log P: 5.3953924
• 摩尔折射率: 134.8331 cm^3
• 极化性: 49.06028 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.28
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3