N-[(2-chlorophenyl)methyl]-3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]propanamide

• ChemBase编号: 571936
• 分子式: C19H24ClF3N2O2
• 平均质量: 404.8542696
• 单一同位素质量: 404.14784036
• SMILES: N1(C(=O)CCC(F)(F)F)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C19H24ClF3N2O2/c20-16-6-2-1-5-15(16)12-24-17(26)8-7-14-4-3-11-25(13-14)18(27)9-10-19(21,22)23/h1-2,5-6,14H,3-4,7-13H2,(H,24,26)
• InChIKey: GIANCYPICSAOMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.201032
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2818153
• LogD (pH = 7.4): 3.2818155
• Log P: 3.2818155
• 摩尔折射率: 97.8878 cm^3
• 极化性: 37.149315 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.21
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7