N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase编号: 861525
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(CC1N(CCCc2ccccc2)CCNC1=O)NCCC1=CCCCC1
• InChI: InChI=1S/C23H33N3O2/c27-22(24-14-13-20-10-5-2-6-11-20)18-21-23(28)25-15-17-26(21)16-7-12-19-8-3-1-4-9-19/h1,3-4,8-10,21H,2,5-7,11-18H2,(H,24,27)(H,25,28)
• InChIKey: FXOCCLJTJURLOL-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-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.293272
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.202334
• LogD (pH = 7.4): 2.61971
• Log P: 2.7900689
• 摩尔折射率: 113.3124 cm^3
• 极化性: 43.806625 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.34
• LOG S: -3.42
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9