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

• ChemBase编号: 622688
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCC(CC1)C(CCc1ccccc1)O
• InChI: InChI=1S/C22H27NO3/c24-20-8-4-7-18(15-20)16-22(26)23-13-11-19(12-14-23)21(25)10-9-17-5-2-1-3-6-17/h1-8,15,19,21,24-25H,9-14,16H2
• InChIKey: WXHYSDKPOGQTHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: 3-{2-[4-(1-hydroxy-3-phenylpropyl)-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): 3.243919
• LogD (pH = 7.4): 3.2400315
• Log P: 3.2439687
• 摩尔折射率: 103.1432 cm^3
• 极化性: 39.96459 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