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

• ChemBase编号: 363070
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(C(=O)Cc2ccc(cc2)O)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Cc1ccc(cc1)O)Cc1ccccc1
• InChI: InChI=1S/C21H25NO3/c23-19-8-6-17(7-9-19)15-21(25)22-12-10-18(11-13-22)20(24)14-16-4-2-1-3-5-16/h1-9,18,20,23-24H,10-15H2
• InChIKey: RDMUWGCHKPXALR-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-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
• 别名: 4-{2-[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.497337
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7993565
• LogD (pH = 7.4): 2.795963
• Log P: 2.7994
• 摩尔折射率: 98.5422 cm^3
• 极化性: 38.119926 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