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

• ChemBase编号: 655044
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(C(=O)N(C1CCCCC1)CC#C)C1C(=O)NCCN1CCCc1ccccc1
• Canonical SMILES: C#CCN(C(=O)CC1N(CCCc2ccccc2)CCNC1=O)C1CCCCC1
• InChI: InChI=1S/C24H33N3O2/c1-2-16-27(21-13-7-4-8-14-21)23(28)19-22-24(29)25-15-18-26(22)17-9-12-20-10-5-3-6-11-20/h1,3,5-6,10-11,21-22H,4,7-9,12-19H2,(H,25,29)
• InChIKey: ZHZKRHOSRLGVRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4042635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4487438
• LogD (pH = 7.4): 2.8179476
• Log P: 2.9657798
• 摩尔折射率: 115.5305 cm^3
• 极化性: 44.790287 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 4.66
• LOG S: -2.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9