2-chloro-N-{[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 703659
• 分子式: C17H20ClF3N2O2
• 平均质量: 376.8011096
• 单一同位素质量: 376.11654023
• SMILES: N1(C(=O)CCC(F)(F)F)CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccccc1Cl)CCC(F)(F)F
• InChI: InChI=1S/C17H20ClF3N2O2/c18-14-6-2-1-5-13(14)16(25)22-10-12-4-3-9-23(11-12)15(24)7-8-17(19,20)21/h1-2,5-6,12H,3-4,7-11H2,(H,22,25)
• InChIKey: GWUVFKLYRKXSPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-N-{[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl}benzamide
• 别名: 2-chloro-N-{[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.60756
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7427306
• LogD (pH = 7.4): 2.7427306
• Log P: 2.7427309
• 摩尔折射率: 89.2906 cm^3
• 极化性: 33.33949 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.69
• LOG S: -5.17
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5