3-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}-4H-chromen-4-one

• ChemBase编号: 768681
• 分子式: C23H25NO3
• 平均质量: 363.4495
• 单一同位素质量: 363.18344367
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1coc2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H25NO3/c25-21(14-17-6-2-1-3-7-17)18-10-12-24(13-11-18)15-19-16-27-22-9-5-4-8-20(22)23(19)26/h1-9,16,18,21,25H,10-15H2
• InChIKey: SWQKLRLPJBWUIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 3-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}chromen-4-one
• 别名: 3-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.600657
• LogD (pH = 7.4): 3.1148038
• Log P: 3.3445683
• 摩尔折射率: 106.7268 cm^3
• 极化性: 41.28314 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.25
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5