2-(4-{[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 748450
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: N1(C(CN(Cc2ccc(cc2)OCCO)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1ccc(cc1)OCCO
• InChI: InChI=1S/C20H28N2O3S/c23-10-7-18-15-21(8-9-22(18)16-20-2-1-13-26-20)14-17-3-5-19(6-4-17)25-12-11-24/h1-6,13,18,23-24H,7-12,14-16H2
• InChIKey: JMSXIRNQGHXAHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.040907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7180988
• LogD (pH = 7.4): 1.0550754
• Log P: 1.9809681
• 摩尔折射率: 105.7367 cm^3
• 极化性: 41.223427 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -0.87
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9