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

• ChemBase编号: 694636
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(CN(Cc2ccc(Oc3ncccn3)cc2)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C22H32N4O2/c1-18(2)8-12-26-14-13-25(17-20(26)9-15-27)16-19-4-6-21(7-5-19)28-22-23-10-3-11-24-22/h3-7,10-11,18,20,27H,8-9,12-17H2,1-2H3
• InChIKey: BANDXHFOURWUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbutyl)-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(3-methylbutyl)-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): -0.21332227
• LogD (pH = 7.4): 1.3031687
• Log P: 3.057868
• 摩尔折射率: 112.752 cm^3
• 极化性: 43.916603 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: 3.72
• LOG S: -0.73
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8