1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-[(2-methylphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 389787
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: N1(C(=O)CSc2c(C)cccc2)CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)CSc1ccccc1C
• InChI: InChI=1S/C21H26N2O2S/c1-17-6-2-5-9-20(17)26-16-21(25)23-12-10-22(11-13-23)14-18-7-3-4-8-19(18)15-24/h2-9,24H,10-16H2,1H3
• InChIKey: RIOZDMVDJSCGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-[(2-methylphenyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-[(2-methylphenyl)sulfanyl]ethanone
• 别名: {2-[(4-{[(2-methylphenyl)thio]acetyl}piperazin-1-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.946074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7711824
• LogD (pH = 7.4): 2.6843336
• Log P: 2.7261863
• 摩尔折射率: 109.1845 cm^3
• 极化性: 42.08891 Å^3
• 极化表面积: 43.78 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: 3.5
• LOG S: -4.89
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6