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

• ChemBase编号: 846794
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(C(=O)N(C1CCCCC1)CC#C)C1N(Cc2cnccc2)CCNC1=O
• Canonical SMILES: C#CCN(C(=O)CC1C(=O)NCCN1Cc1cccnc1)C1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-2-12-25(18-8-4-3-5-9-18)20(26)14-19-21(27)23-11-13-24(19)16-17-7-6-10-22-15-17/h1,6-7,10,15,18-19H,3-5,8-9,11-14,16H2,(H,23,27)
• InChIKey: NWVQCLXFYQSDGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0476055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49253255
• LogD (pH = 7.4): 1.0023985
• Log P: 1.0148774
• 摩尔折射率: 104.0176 cm^3
• 极化性: 40.28177 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -1.07
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7