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

• ChemBase编号: 595303
• 分子式: C22H27F3N2O2
• 平均质量: 408.4571896
• 单一同位素质量: 408.20246277
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cc(C(F)(F)F)ccc1)C1=CCCC1
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C22H27F3N2O2/c23-22(24,25)19-7-3-4-17(14-19)15-26-20(28)9-8-16-10-12-27(13-11-16)21(29)18-5-1-2-6-18/h3-5,7,14,16H,1-2,6,8-13,15H2,(H,26,28)
• InChIKey: DKORMKGFGJUKNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.995855
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.661719
• LogD (pH = 7.4): 3.6617208
• Log P: 3.661721
• 摩尔折射率: 106.5996 cm^3
• 极化性: 39.692677 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.93
• LOG S: -6.48
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6