1-(4-{[2-hydroxy-5-(pyrimidin-2-yl)phenyl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 688744
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)C)CCN(Cc2cc(c3ncccn3)ccc2O)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1cc(ccc1O)c1ncccn1
• InChI: InChI=1S/C17H20N4O2/c1-13(22)21-9-7-20(8-10-21)12-15-11-14(3-4-16(15)23)17-18-5-2-6-19-17/h2-6,11,23H,7-10,12H2,1H3
• InChIKey: WFUXPDUDJHLOQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-hydroxy-5-(pyrimidin-2-yl)phenyl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-hydroxy-5-(pyrimidin-2-yl)phenyl]methyl}piperazin-1-yl)ethanone
• 别名: 2-[(4-acetyl-1-piperazinyl)methyl]-4-(2-pyrimidinyl)phenol

理论计算性质

JChem

• Acid pKa: 8.172858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66886735
• LogD (pH = 7.4): 0.7504958
• Log P: 0.7335717
• 摩尔折射率: 98.9783 cm^3
• 极化性: 34.307304 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.28
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3