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

• ChemBase编号: 512360
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: C(=O)(N1CCC(CC1)C(CCc1ccccc1)O)Cc1c(O)cccc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Cc1ccccc1O)CCc1ccccc1
• InChI: InChI=1S/C22H27NO3/c24-20-9-5-4-8-19(20)16-22(26)23-14-12-18(13-15-23)21(25)11-10-17-6-2-1-3-7-17/h1-9,18,21,24-25H,10-16H2
• InChIKey: NHQKMYPWZSIMNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286104
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.243898
• LogD (pH = 7.4): 3.2383938
• Log P: 3.2439687
• 摩尔折射率: 103.1432 cm^3
• 极化性: 39.964764 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: 2.94
• LOG S: -3.71
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6