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

• ChemBase编号: 746171
• 分子式: C19H30N2OS
• 平均质量: 334.5193
• 单一同位素质量: 334.20788459
• SMILES: N1(C(CN(Cc2ccc(SC)cc2)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H30N2OS/c1-16(2)8-10-21-12-11-20(15-18(21)9-13-22)14-17-4-6-19(23-3)7-5-17/h4-8,18,22H,9-15H2,1-3H3
• InChIKey: BSVXFVLEQLBCOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbut-2-en-1-yl)-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbut-2-en-1-yl)-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(3-methyl-2-buten-1-yl)-4-[4-(methylthio)benzyl]-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): 0.4167314
• LogD (pH = 7.4): 2.1853971
• Log P: 3.1808503
• 摩尔折射率: 103.3558 cm^3
• 极化性: 40.04682 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -1.71
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6