3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 338855
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C1(=O)C(O)(CNCCO)CCCN1CCc1ccccc1
• Canonical SMILES: OCCNCC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C16H24N2O3/c19-12-9-17-13-16(21)8-4-10-18(15(16)20)11-7-14-5-2-1-3-6-14/h1-3,5-6,17,19,21H,4,7-13H2
• InChIKey: SIWDZUZESULCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452621
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6991115
• LogD (pH = 7.4): -1.1230103
• Log P: 0.25215635
• 摩尔折射率: 81.5968 cm^3
• 极化性: 31.9903 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.23
• LOG S: -2.84
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7