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

• ChemBase编号: 570485
• 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)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C22H26N4O2S/c27-13-8-19-16-25(11-12-26(19)17-21-3-1-14-29-21)15-18-4-6-20(7-5-18)28-22-23-9-2-10-24-22/h1-7,9-10,14,19,27H,8,11-13,15-17H2
• InChIKey: DRRQXIMLTKEPPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40938416
• LogD (pH = 7.4): 2.183346
• Log P: 3.0843043
• 摩尔折射率: 115.8323 cm^3
• 极化性: 44.78901 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: -1.72
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8