2-[1-(3-methylbutyl)-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 482206
• 分子式: C19H32N2OS
• 平均质量: 336.53518
• 单一同位素质量: 336.22353465
• SMILES: N1(C(CN(Cc2cc(SC)ccc2)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cccc(c1)SC
• InChI: InChI=1S/C19H32N2OS/c1-16(2)7-9-21-11-10-20(15-18(21)8-12-22)14-17-5-4-6-19(13-17)23-3/h4-6,13,16,18,22H,7-12,14-15H2,1-3H3
• InChIKey: BOWVWOHQROBXPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbutyl)-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(3-methylbutyl)-4-[3-(methylthio)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1625568
• LogD (pH = 7.4): 1.6833445
• Log P: 3.4305222
• 摩尔折射率: 102.6598 cm^3
• 极化性: 40.282654 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.54
• LOG S: -1.6
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6