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

• ChemBase编号: 709830
• 分子式: C22H28F3N3O3
• 平均质量: 439.4712296
• 单一同位素质量: 439.20827643
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C22H28F3N3O3/c23-22(24,25)17-6-8-18(9-7-17)26-19(29)10-5-16-3-1-13-28(15-16)21(31)11-14-27-12-2-4-20(27)30/h6-9,16H,1-5,10-15H2,(H,26,29)
• InChIKey: GCPDPOORJUOGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-{1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[3-(2-oxo-1-pyrrolidinyl)propanoyl]-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): 2.095857
• LogD (pH = 7.4): 2.0958571
• Log P: 2.0958571
• 摩尔折射率: 111.2862 cm^3
• 极化性: 41.241455 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.66
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7