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

• ChemBase编号: 443681
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2ccc(Oc3ncccn3)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C26H32N4O3/c1-2-32-25-7-4-3-6-22(25)19-30-16-15-29(20-23(30)12-17-31)18-21-8-10-24(11-9-21)33-26-27-13-5-14-28-26/h3-11,13-14,23,31H,2,12,15-20H2,1H3
• InChIKey: SJXXEGSJSMKKHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.95784014
• LogD (pH = 7.4): 2.7150881
• Log P: 3.3705597
• 摩尔折射率: 130.1542 cm^3
• 极化性: 50.5004 Å^3
• 极化表面积: 70.95 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: 7
• 质子供体: 1
• Log P: 3.87
• LOG S: -1.67
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 8