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

• ChemBase编号: 441996
• 分子式: C22H32N2O2S
• 平均质量: 388.56668
• 单一同位素质量: 388.21844927
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2sc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccc(s1)C
• InChI: InChI=1S/C22H32N2O2S/c1-16-5-7-21(27-16)15-23-10-11-24(20(14-23)9-12-25)13-19-6-8-22(26-4)18(3)17(19)2/h5-8,20,25H,9-15H2,1-4H3
• InChIKey: DUSPJQIGVVLSAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-2,3-dimethylbenzyl)-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): 1.468495
• LogD (pH = 7.4): 3.220983
• Log P: 4.343774
• 摩尔折射率: 114.5831 cm^3
• 极化性: 44.05432 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: 4.74
• LOG S: -2.25
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6