1-(4-hydroxypiperidin-1-yl)-3-(2-methylphenyl)-3-phenylpropan-1-one

• ChemBase编号: 466456
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: C(=O)(N1CCC(CC1)O)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: OC1CCN(CC1)C(=O)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C21H25NO2/c1-16-7-5-6-10-19(16)20(17-8-3-2-4-9-17)15-21(24)22-13-11-18(23)12-14-22/h2-10,18,20,23H,11-15H2,1H3
• InChIKey: IICIKMPGSDHRID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxypiperidin-1-yl)-3-(2-methylphenyl)-3-phenylpropan-1-one
• IUPAC传统名: 1-(4-hydroxypiperidin-1-yl)-3-(2-methylphenyl)-3-phenylpropan-1-one
• 别名: 1-[3-(2-methylphenyl)-3-phenylpropanoyl]-4-piperidinol

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9482763
• LogD (pH = 7.4): 2.9482763
• Log P: 2.9482763
• 摩尔折射率: 96.9913 cm^3
• 极化性: 37.530537 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.177588

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.88
• LOG S: -4.77
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4