N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 623687
• 分子式: C22H28F3N3O2
• 平均质量: 423.4718296
• 单一同位素质量: 423.21336181
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC1=CCCCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCCC1=CCCCC1
• InChI: InChI=1S/C22H28F3N3O2/c23-22(24,25)18-8-4-7-17(13-18)15-28-12-11-27-21(30)19(28)14-20(29)26-10-9-16-5-2-1-3-6-16/h4-5,7-8,13,19H,1-3,6,9-12,14-15H2,(H,26,29)(H,27,30)
• InChIKey: QOJJEAXNWUOZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

Provided by Chembridge

• LOG S: -3.81
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 4.48

JChem

• 摩尔折射率: 109.9301 cm^3
• 极化性: 41.221634 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.65175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.683774
• LogD (pH = 7.4): 2.9304097
• Log P: 2.9346874