2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 495715
• 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)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(s1)C
• InChI: InChI=1S/C21H30N2O2S/c1-16-12-18(5-7-21(16)25-3)13-23-10-9-22(14-19(23)8-11-24)15-20-6-4-17(2)26-20/h4-7,12,19,24H,8-11,13-15H2,1-3H3
• InChIKey: CPIYGIBKDUGXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-3-methylbenzyl)-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): 1.0076381
• LogD (pH = 7.4): 2.7690976
• Log P: 3.8303523
• 摩尔折射率: 109.5419 cm^3
• 极化性: 42.289013 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.34
• LOG S: -2.14
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6