2-{1-[(4-ethoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 729805
• 分子式: C21H30N2O2S
• 平均质量: 374.5401
• 单一同位素质量: 374.20279921
• SMILES: N1(C(CN(Cc2sc(cc2)C)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1ccc(s1)C
• InChI: InChI=1S/C21H30N2O2S/c1-3-25-20-7-5-18(6-8-20)14-23-12-11-22(15-19(23)10-13-24)16-21-9-4-17(2)26-21/h4-9,19,24H,3,10-16H2,1-2H3
• InChIKey: VXPMMMFXVZFOIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-ethoxybenzyl)-4-[(5-methyl-2-thienyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8799376
• LogD (pH = 7.4): 2.645241
• Log P: 3.673739
• 摩尔折射率: 109.2493 cm^3
• 极化性: 42.3657 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -2.08
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6