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

• ChemBase编号: 820203
• 分子式: C20H28N2OS
• 平均质量: 344.51412
• 单一同位素质量: 344.19223453
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2sc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc(s1)C
• InChI: InChI=1S/C20H28N2OS/c1-16-5-3-4-6-18(16)13-22-11-10-21(14-19(22)9-12-23)15-20-8-7-17(2)24-20/h3-8,19,23H,9-15H2,1-2H3
• InChIKey: RDEMOHPLIHIDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0512882
• LogD (pH = 7.4): 2.7892163
• Log P: 3.9880238
• 摩尔折射率: 103.0787 cm^3
• 极化性: 39.780827 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.37
• LOG S: -1.82
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6