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

• ChemBase编号: 613017
• 分子式: C22H32N2O3S
• 平均质量: 404.56608
• 单一同位素质量: 404.21336389
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)COCC)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1ccc(c(c1)COCC)OC
• InChI: InChI=1S/C22H32N2O3S/c1-3-27-17-19-13-18(6-7-22(19)26-2)14-23-9-10-24(20(15-23)8-11-25)16-21-5-4-12-28-21/h4-7,12-13,20,25H,3,8-11,14-17H2,1-2H3
• InChIKey: SCDIFYZTHJNLFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-[3-(ethoxymethyl)-4-methoxybenzyl]-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): 0.23379119
• LogD (pH = 7.4): 2.0078487
• Log P: 2.9036548
• 摩尔折射率: 115.7601 cm^3
• 极化性: 44.9718 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -1.47
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7