2-[(4-methylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenol

• ChemBase编号: 610881
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(cc(c2ncccn2)ccc1O)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1O)c1ncccn1
• InChI: InChI=1S/C16H20N4O/c1-19-7-9-20(10-8-19)12-14-11-13(3-4-15(14)21)16-17-5-2-6-18-16/h2-6,11,21H,7-10,12H2,1H3
• InChIKey: FOMBIOZBYVJKRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenol
• IUPAC传统名: 2-[(4-methylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenol
• 别名: 2-[(4-methyl-1-piperazinyl)methyl]-4-(2-pyrimidinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.597366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99651605
• LogD (pH = 7.4): 0.60971534
• Log P: 0.84248877
• 摩尔折射率: 94.7071 cm^3
• 极化性: 32.79863 Å^3
• 极化表面积: 52.49 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: 1.68
• LOG S: -1.02
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3