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

• ChemBase编号: 792861
• 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)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCC1=CCCCC1
• InChI: InChI=1S/C22H28F3N3O2/c23-22(24,25)18-9-5-4-8-17(18)15-28-13-12-27-21(30)19(28)14-20(29)26-11-10-16-6-2-1-3-7-16/h4-6,8-9,19H,1-3,7,10-15H2,(H,26,29)(H,27,30)
• InChIKey: RKVPBPWWZCBFJV-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-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.65177
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6030545
• LogD (pH = 7.4): 2.928433
• Log P: 2.9346874
• 摩尔折射率: 109.9301 cm^3
• 极化性: 41.22164 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.48
• LOG S: -3.02
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7