(1-methyl-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl)methanol

• ChemBase编号: 397110
• 分子式: C14H22N2OS
• 平均质量: 266.40228
• 单一同位素质量: 266.14528433
• SMILES: N1(C(CN(Cc2ccc(SC)cc2)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C14H22N2OS/c1-15-7-8-16(10-13(15)11-17)9-12-3-5-14(18-2)6-4-12/h3-6,13,17H,7-11H2,1-2H3
• InChIKey: ABZWPQAVQDFWJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl)methanol
• IUPAC传统名: (1-methyl-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl)methanol
• 别名: {1-methyl-4-[4-(methylthio)benzyl]piperazin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.072547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.78302664
• LogD (pH = 7.4): 0.9883031
• Log P: 1.7596444
• 摩尔折射率: 79.3722 cm^3
• 极化性: 31.055393 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.32
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4