2-(4-{[4-(methylsulfanyl)phenyl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 580748
• 分子式: C17H28N2OS
• 平均质量: 308.48202
• 单一同位素质量: 308.19223453
• SMILES: N1(C(CN(CC1)Cc1ccc(SC)cc1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H28N2OS/c1-14(2)19-10-9-18(13-16(19)8-11-20)12-15-4-6-17(21-3)7-5-15/h4-7,14,16,20H,8-13H2,1-3H3
• InChIKey: LURDDPWDQJWNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(methylsulfanyl)phenyl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-isopropyl-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-isopropyl-4-[4-(methylthio)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51299495
• LogD (pH = 7.4): 1.1526746
• Log P: 2.592987
• 摩尔折射率: 93.405 cm^3
• 极化性: 36.591183 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: 3.39
• LOG S: -1.32
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4