1-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 722839
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: n1(c(=O)cccc1)CC(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Cn1ccccc1=O)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c23-18(14-16-6-2-1-3-7-16)17-9-12-21(13-10-17)20(25)15-22-11-5-4-8-19(22)24/h1-8,11,17-18,23H,9-10,12-15H2
• InChIKey: DQXPFEFKZIPZOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}pyridin-2-one
• 别名: 1-{2-[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]-2-oxoethyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 14.819693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2104925
• LogD (pH = 7.4): 1.2104925
• Log P: 1.2104925
• 摩尔折射率: 98.2223 cm^3
• 极化性: 37.128944 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.72
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5