3-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 535134
• 分子式: C23H23F3N2O3
• 平均质量: 432.4355296
• 单一同位素质量: 432.16607727
• SMILES: C(=O)(N1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C23H23F3N2O3/c24-23(25,26)18-9-11-19(12-10-18)27-20(29)13-8-16-5-4-14-28(15-16)22(31)21(30)17-6-2-1-3-7-17/h1-3,6-7,9-12,16H,4-5,8,13-15H2,(H,27,29)
• InChIKey: QMOCNCFVKHKZRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[oxo(phenyl)acetyl]-3-piperidinyl}-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.227282
• LogD (pH = 7.4): 4.227282
• Log P: 4.227282
• 摩尔折射率: 111.6033 cm^3
• 极化性: 41.120235 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.49
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6