4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole

• ChemBase编号: 373816
• 分子式: C20H18F3N3O2
• 平均质量: 389.3710296
• 单一同位素质量: 389.13511149
• SMILES: c12c(CN3CC(C(=O)c4cc(C(F)(F)F)ccc4)CCC3)cccc1non2
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C20H18F3N3O2/c21-20(22,23)16-7-1-4-13(10-16)19(27)15-6-3-9-26(12-15)11-14-5-2-8-17-18(14)25-28-24-17/h1-2,4-5,7-8,10,15H,3,6,9,11-12H2
• InChIKey: ICHGLWRIHILTNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• IUPAC传统名: 4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• 别名: [1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.359
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5987101
• LogD (pH = 7.4): 3.3685822
• Log P: 4.125771
• 摩尔折射率: 98.6962 cm^3
• 极化性: 37.30788 Å^3
• 极化表面积: 59.23 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: 4.76
• LOG S: -3.48
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4