1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase编号: 597832
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C21H25NO3/c23-19-8-4-7-17(13-19)15-21(25)22-11-9-18(10-12-22)20(24)14-16-5-2-1-3-6-16/h1-8,13,18,20,23-24H,9-12,14-15H2
• InChIKey: RSANUXXLYUZFBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: 3-{2-[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.438059
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7993503
• LogD (pH = 7.4): 2.7954628
• Log P: 2.7994
• 摩尔折射率: 98.5422 cm^3
• 极化性: 38.119953 Å^3
• 极化表面积: 60.77 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: 2.42
• LOG S: -3.16
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5