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

• ChemBase编号: 766584
• 分子式: C19H32N2OS
• 平均质量: 336.53518
• 单一同位素质量: 336.22353465
• SMILES: N1(CCC(CN(Cc2ccc(SC)cc2)CCO)CC1)C(C)C
• Canonical SMILES: OCCN(Cc1ccc(cc1)SC)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H32N2OS/c1-16(2)21-10-8-18(9-11-21)15-20(12-13-22)14-17-4-6-19(23-3)7-5-17/h4-7,16,18,22H,8-15H2,1-3H3
• InChIKey: DGPTVTSMXJNODM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(methylsulfanyl)phenyl]methyl}({[1-(propan-2-yl)piperidin-4-yl]methyl})amino)ethan-1-ol
• IUPAC传统名: 2-{[(1-isopropylpiperidin-4-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethanol
• 别名: 2-{[(1-isopropylpiperidin-4-yl)methyl][4-(methylthio)benzyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.592601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4858818
• LogD (pH = 7.4): -0.87366533
• Log P: 3.1135476
• 摩尔折射率: 103.0884 cm^3
• 极化性: 40.282486 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: 3.36
• LOG S: -3.52
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8