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

• ChemBase编号: 679571
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: N1(C(CN(Cc2cc(c(cc2)OCC)CO)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccsc1)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C21H30N2O3S/c1-2-26-21-4-3-17(11-19(21)15-25)12-22-7-8-23(20(14-22)5-9-24)13-18-6-10-27-16-18/h3-4,6,10-11,16,20,24-25H,2,5,7-9,12-15H2,1H3
• InChIKey: LNYFGPHXFSRLLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.649725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39930263
• LogD (pH = 7.4): 1.3709183
• Log P: 2.128089
• 摩尔折射率: 111.2248 cm^3
• 极化性: 43.055264 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: 2.83
• LOG S: -1.24
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7