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

• ChemBase编号: 567327
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: N1(C(CN(CC1)Cc1ccc(SC)cc1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C20H33N3OS/c1-21-10-7-18(8-11-21)23-13-12-22(16-19(23)9-14-24)15-17-3-5-20(25-2)6-4-17/h3-6,18-19,24H,7-16H2,1-2H3
• InChIKey: KTRJJAUJBOFKIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4488902
• LogD (pH = 7.4): -0.34574494
• Log P: 1.8464103
• 摩尔折射率: 109.6887 cm^3
• 极化性: 42.91383 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -0.9
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5