4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-1-phenylpiperazin-2-one

• ChemBase编号: 844953
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(C#CCO)cc1)c1ccccc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C20H20N2O2/c23-14-4-5-17-8-10-18(11-9-17)15-21-12-13-22(20(24)16-21)19-6-2-1-3-7-19/h1-3,6-11,23H,12-16H2
• InChIKey: MCENKQQTVLQOQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-1-phenylpiperazin-2-one
• 别名: 4-[4-(3-hydroxy-1-propyn-1-yl)benzyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.117824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6236018
• LogD (pH = 7.4): 2.2098334
• Log P: 2.225963
• 摩尔折射率: 92.5573 cm^3
• 极化性: 36.16289 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.87
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5