N-cyclohexyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(prop-2-yn-1-yl)acetamide

• ChemBase编号: 748119
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(C(=O)N(C1CCCCC1)CC#C)C1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: C#CCN(C(=O)CC1N(CCc2ccccc2)CCNC1=O)C1CCCCC1
• InChI: InChI=1S/C23H31N3O2/c1-2-15-26(20-11-7-4-8-12-20)22(27)18-21-23(28)24-14-17-25(21)16-13-19-9-5-3-6-10-19/h1,3,5-6,9-10,20-21H,4,7-8,11-18H2,(H,24,28)
• InChIKey: SWOARRNPCMLQCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(prop-2-yn-1-yl)acetamide
• IUPAC传统名: N-cyclohexyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(prop-2-yn-1-yl)acetamide
• 别名: N-cyclohexyl-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]-N-2-propyn-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.40936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.215719
• LogD (pH = 7.4): 2.426645
• Log P: 2.5212111
• 摩尔折射率: 110.9295 cm^3
• 极化性: 42.946877 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -1.95
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8