3-{1-[2-(pyridin-2-yl)acetyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 570079
• 分子式: C22H24F3N3O2
• 平均质量: 419.4400696
• 单一同位素质量: 419.18206168
• SMILES: C(=O)(N1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1)Cc1ncccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)Cc1ccccn1
• InChI: InChI=1S/C22H24F3N3O2/c23-22(24,25)17-7-9-18(10-8-17)27-20(29)11-6-16-4-3-13-28(15-16)21(30)14-19-5-1-2-12-26-19/h1-2,5,7-10,12,16H,3-4,6,11,13-15H2,(H,27,29)
• InChIKey: HYDFCIFPIRIPJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(pyridin-2-yl)acetyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-{1-[2-(pyridin-2-yl)acetyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-[1-(2-pyridinylacetyl)-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): 3.488731
• LogD (pH = 7.4): 3.515612
• Log P: 3.5159664
• 摩尔折射率: 108.1843 cm^3
• 极化性: 40.159546 Å^3
• 极化表面积: 62.3 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: 4.54
• LOG S: -6.22
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6