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

• ChemBase编号: 556060
• 分子式: C22H37N3OS
• 平均质量: 391.61368
• 单一同位素质量: 391.26573382
• SMILES: N1(C(CN(CC1)Cc1ccc(SC)cc1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C22H37N3OS/c1-18(2)24-11-8-20(9-12-24)25-14-13-23(17-21(25)10-15-26)16-19-4-6-22(27-3)7-5-19/h4-7,18,20-21,26H,8-17H2,1-3H3
• InChIKey: LJPVWKNHGKJVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(methylsulfanyl)phenyl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-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): -2.9366474
• LogD (pH = 7.4): 0.007843786
• Log P: 2.6197932
• 摩尔折射率: 118.8561 cm^3
• 极化性: 46.604607 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -1.56
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5