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

• ChemBase编号: 512375
• 分子式: C24H24F3N3O3
• 平均质量: 459.4608696
• 单一同位素质量: 459.1769763
• SMILES: c1(nc2c(n1C1CCN(C(=O)C(C)C)CC1)ccc(C(F)(F)F)c2)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)c1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C24H24F3N3O3/c1-14(2)23(31)29-9-7-17(8-10-29)30-19-5-4-16(24(25,26)27)12-18(19)28-22(30)15-3-6-20-21(11-15)33-13-32-20/h3-6,11-12,14,17H,7-10,13H2,1-2H3
• InChIKey: OKEZZBZWPSNHJI-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-methylpropan-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-methylpropan-1-one
• 别名: 2-(1,3-benzodioxol-5-yl)-1-(1-isobutyryl-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): 4.4358225
• LogD (pH = 7.4): 4.5052867
• Log P: 4.5062547
• 摩尔折射率: 125.6311 cm^3
• 极化性: 45.397358 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -5.4
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2