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

• ChemBase编号: 427805
• 分子式: C21H20F3N3O
• 平均质量: 387.3982096
• 单一同位素质量: 387.15584694
• SMILES: n1c([nH]c2c1cccc2)CN1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H20F3N3O/c22-21(23,24)16-9-7-14(8-10-16)20(28)15-4-3-11-27(12-15)13-19-25-17-5-1-2-6-18(17)26-19/h1-2,5-10,15H,3-4,11-13H2,(H,25,26)
• InChIKey: WNXFDQOFFSCOFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8638139
• LogD (pH = 7.4): 4.0467114
• Log P: 4.135173
• 摩尔折射率: 100.8569 cm^3
• 极化性: 38.906364 Å^3
• 极化表面积: 48.99 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: 3
• 质子供体: 1
• Log P: 4.57
• LOG S: -4.96
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4