2-hydroxy-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 865930
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1(C(=O)C(CCSC)O)CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCN(CC1)Cc1ccccc1C)O
• InChI: InChI=1S/C17H26N2O2S/c1-14-5-3-4-6-15(14)13-18-8-10-19(11-9-18)17(21)16(20)7-12-22-2/h3-6,16,20H,7-13H2,1-2H3
• InChIKey: RUZDENONOOTIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 2-hydroxy-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-4-(methylsulfanyl)butan-1-one
• 别名: 1-[4-(2-methylbenzyl)-1-piperazinyl]-4-(methylthio)-1-oxo-2-butanol

理论计算性质

JChem

• 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
• Acid pKa: 13.144047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2793055
• LogD (pH = 7.4): 1.7214885
• Log P: 1.9050225
• 摩尔折射率: 93.248 cm^3
• 极化性: 36.190674 Å^3

Provided by Chembridge

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.45