2-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}-4-methylphenol

• ChemBase编号: 424790
• 分子式: C21H27NO2
• 平均质量: 325.44458
• 单一同位素质量: 325.20417911
• SMILES: c1(CN2CCC(C(Cc3ccccc3)O)CC2)c(ccc(c1)C)O
• Canonical SMILES: OC(C1CCN(CC1)Cc1cc(C)ccc1O)Cc1ccccc1
• InChI: InChI=1S/C21H27NO2/c1-16-7-8-20(23)19(13-16)15-22-11-9-18(10-12-22)21(24)14-17-5-3-2-4-6-17/h2-8,13,18,21,23-24H,9-12,14-15H2,1H3
• InChIKey: RWWRAXCKLXUBDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}-4-methylphenol
• IUPAC传统名: 2-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}-4-methylphenol
• 别名: 2-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}-4-methylphenol

理论计算性质

JChem

• Acid pKa: 8.609742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.636256
• LogD (pH = 7.4): 2.0155702
• Log P: 3.0553057
• 摩尔折射率: 99.2029 cm^3
• 极化性: 38.38486 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.36
• LOG S: -2.85
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5