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

• ChemBase编号: 736255
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: N1(C(CN(Cc2ccc(Oc3ncccn3)cc2)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C25H30N4O2/c30-18-12-23-20-28(16-17-29(23)15-11-21-5-2-1-3-6-21)19-22-7-9-24(10-8-22)31-25-26-13-4-14-27-25/h1-10,13-14,23,30H,11-12,15-20H2
• InChIKey: JWKRBUIXPMHKTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-phenylethyl)-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2-phenylethyl)-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(2-phenylethyl)-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): 0.48908648
• LogD (pH = 7.4): 2.2158382
• Log P: 3.4600842
• 摩尔折射率: 123.6974 cm^3
• 极化性: 47.918865 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.73
• LOG S: -1.91
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 9