2-(2H-1,2,3-benzotriazol-2-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 838045
• 分子式: C21H19F3N4O2
• 平均质量: 416.3963696
• 单一同位素质量: 416.14601053
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C21H19F3N4O2/c22-21(23,24)16-7-3-5-14(11-16)20(30)15-6-4-10-27(12-15)19(29)13-28-25-17-8-1-2-9-18(17)26-28/h1-3,5,7-9,11,15H,4,6,10,12-13H2
• InChIKey: CURKQFIGPBXPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethanone
• 别名: [1-(2H-1,2,3-benzotriazol-2-ylacetyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.258133
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4660811
• LogD (pH = 7.4): 3.4660816
• Log P: 3.4660816
• 摩尔折射率: 115.3151 cm^3
• 极化性: 39.651524 Å^3
• 极化表面积: 68.09 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: 4.34
• LOG S: -4.67
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4