2-(1-methyl-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 622656
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(CN(Cc2ccc(Oc3ncccn3)cc2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C18H24N4O2/c1-21-10-11-22(14-16(21)7-12-23)13-15-3-5-17(6-4-15)24-18-19-8-2-9-20-18/h2-6,8-9,16,23H,7,10-14H2,1H3
• InChIKey: MQPMZVULEQHAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-methyl-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-methyl-4-[4-(2-pyrimidinyloxy)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.331356
• LogD (pH = 7.4): 0.4358683
• Log P: 1.4469498
• 摩尔折射率: 94.3298 cm^3
• 极化性: 36.54512 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: 0.42
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6