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

• ChemBase编号: 620683
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: N1(C(CN(Cc2ccc(Oc3ncccn3)cc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C22H26N4O2S/c27-12-6-20-16-25(10-11-26(20)15-19-7-13-29-17-19)14-18-2-4-21(5-3-18)28-22-23-8-1-9-24-22/h1-5,7-9,13,17,20,27H,6,10-12,14-16H2
• InChIKey: UHABOMSAXBZJBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40213582
• LogD (pH = 7.4): 2.1739368
• Log P: 2.951865
• 摩尔折射率: 116.0482 cm^3
• 极化性: 44.786366 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.07
• LOG S: -1.7
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8