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

• ChemBase编号: 322115
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCC(=C)C
• Canonical SMILES: CC(=C)CNC(=O)CC1N(CCCc2ccccc2)CCNC1=O
• InChI: InChI=1S/C19H27N3O2/c1-15(2)14-21-18(23)13-17-19(24)20-10-12-22(17)11-6-9-16-7-4-3-5-8-16/h3-5,7-8,17H,1,6,9-14H2,2H3,(H,20,24)(H,21,23)
• InChIKey: FJTRVNOCBWRRGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylprop-2-en-1-yl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-(2-methylprop-2-en-1-yl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: N-(2-methyl-2-propen-1-yl)-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.451138
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.072509944
• LogD (pH = 7.4): 1.5089653
• Log P: 1.6893611
• 摩尔折射率: 95.4841 cm^3
• 极化性: 37.16565 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: 2.82
• LOG S: -2.08
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8