(2-{[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 463804
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(N2CCN(Cc3c(CO)cccc3)CC2)nc(ccn1)C
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)c1nccc(n1)C
• InChI: InChI=1S/C17H22N4O/c1-14-6-7-18-17(19-14)21-10-8-20(9-11-21)12-15-4-2-3-5-16(15)13-22/h2-7,22H,8-13H2,1H3
• InChIKey: HAGWZZZJXHQKLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-{[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: (2-{[4-(4-methyl-2-pyrimidinyl)-1-piperazinyl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.02143818
• LogD (pH = 7.4): 1.5400059
• Log P: 1.7721784
• 摩尔折射率: 89.167 cm^3
• 极化性: 33.49372 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.23
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4