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

• ChemBase编号: 547736
• 分子式: C23H29F3N2O2
• 平均质量: 422.4837696
• 单一同位素质量: 422.21811284
• SMILES: N1(C(=O)CC2=CCCCC2)CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C23H29F3N2O2/c24-23(25,26)19-9-11-20(12-10-19)27-21(29)13-8-18-7-4-14-28(16-18)22(30)15-17-5-2-1-3-6-17/h5,9-12,18H,1-4,6-8,13-16H2,(H,27,29)
• InChIKey: YGXMOZDDHYXWQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-[1-(1-cyclohexen-1-ylacetyl)-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): 4.4099717
• LogD (pH = 7.4): 4.4099727
• Log P: 4.409973
• 摩尔折射率: 112.6186 cm^3
• 极化性: 41.510742 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: 4.67
• LOG S: -7.07
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6