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

• ChemBase编号: 509133
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(cc(c2ncccn2)ccc1O)CN1CCN(CC1)C1CCCCC1
• Canonical SMILES: Oc1ccc(cc1CN1CCN(CC1)C1CCCCC1)c1ncccn1
• InChI: InChI=1S/C21H28N4O/c26-20-8-7-17(21-22-9-4-10-23-21)15-18(20)16-24-11-13-25(14-12-24)19-5-2-1-3-6-19/h4,7-10,15,19,26H,1-3,5-6,11-14,16H2
• InChIKey: LMHSBCFKFHXGBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.767043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29863134
• LogD (pH = 7.4): 1.8101369
• Log P: 2.17689
• 摩尔折射率: 115.7213 cm^3
• 极化性: 41.288822 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: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -2.83
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4