1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 426997
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C22H27NO3/c24-16-19-8-6-18(7-9-19)15-22(26)23-12-10-20(11-13-23)21(25)14-17-4-2-1-3-5-17/h1-9,20-21,24-25H,10-16H2
• InChIKey: HWKYEFXODCNHEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: 1-(1-{[4-(hydroxymethyl)phenyl]acetyl}-4-piperidinyl)-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.611388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3356156
• LogD (pH = 7.4): 2.3356156
• Log P: 2.3356156
• 摩尔折射率: 103.3772 cm^3
• 极化性: 39.972546 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.47
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6