2-[1-(3-phenylpropyl)-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 861865
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: N1(C(CN(Cc2ccc(Oc3ncccn3)cc2)CC1)CCO)CCCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C26H32N4O2/c31-19-13-24-21-29(17-18-30(24)16-4-8-22-6-2-1-3-7-22)20-23-9-11-25(12-10-23)32-26-27-14-5-15-28-26/h1-3,5-7,9-12,14-15,24,31H,4,8,13,16-21H2
• InChIKey: MHSVUFCHHQPMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-phenylpropyl)-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-phenylpropyl)-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(3-phenylpropyl)-4-[4-(2-pyrimidinyloxy)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81518936
• LogD (pH = 7.4): 2.490554
• Log P: 3.9046528
• 摩尔折射率: 128.2984 cm^3
• 极化性: 49.764187 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.11
• LOG S: -1.91
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 10