3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 665955
• 分子式: C21H25F3N2O2
• 平均质量: 394.4306096
• 单一同位素质量: 394.18681271
• SMILES: N1(C(=O)C2=CCCC2)CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)C1=CCCC1
• InChI: InChI=1S/C21H25F3N2O2/c22-21(23,24)17-8-10-18(11-9-17)25-19(27)12-7-15-4-3-13-26(14-15)20(28)16-5-1-2-6-16/h5,8-11,15H,1-4,6-7,12-14H2,(H,25,27)
• InChIKey: UGLFEHGWEBYBJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-[1-(1-cyclopenten-1-ylcarbonyl)-3-piperidinyl]-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.032768
• LogD (pH = 7.4): 4.0327697
• Log P: 4.03277
• 摩尔折射率: 103.4684 cm^3
• 极化性: 37.859764 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: 4.59
• LOG S: -6.8
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5