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

• ChemBase编号: 825591
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: N1(C(=O)CCc2ccc(cc2)O)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CCc1ccc(cc1)O)Cc1ccccc1
• InChI: InChI=1S/C22H27NO3/c24-20-9-6-17(7-10-20)8-11-22(26)23-14-12-19(13-15-23)21(25)16-18-4-2-1-3-5-18/h1-7,9-10,19,21,24-25H,8,11-16H2
• InChIKey: VKVWJZINSGLCNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505262
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2439258
• LogD (pH = 7.4): 3.2405937
• Log P: 3.2439687
• 摩尔折射率: 103.1432 cm^3
• 极化性: 39.964184 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