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

• ChemBase编号: 589355
• 分子式: C23H29F3N2O2
• 平均质量: 422.4837696
• 单一同位素质量: 422.21811284
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C(=O)C3CC=CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C23H29F3N2O2/c24-23(25,26)20-8-4-5-18(15-20)16-27-21(29)10-9-17-11-13-28(14-12-17)22(30)19-6-2-1-3-7-19/h1-2,4-5,8,15,17,19H,3,6-7,9-14,16H2,(H,27,29)
• InChIKey: CBCZGSHHQJIVDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.985054
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8939788
• LogD (pH = 7.4): 3.89398
• Log P: 3.8939803
• 摩尔折射率: 111.4413 cm^3
• 极化性: 41.518997 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: 3.19
• LOG S: -6.04
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6