1-(4-hydroxy-1,2-oxazolidin-2-yl)-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 557754
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)OCC(C1)O
• Canonical SMILES: OC1CON(C1)C(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C16H22N2O3/c19-15-10-18(21-12-15)16(20)11-17-8-6-14(7-9-17)13-4-2-1-3-5-13/h1-5,14-15,19H,6-12H2
• InChIKey: SISPQSUALABUCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-1,2-oxazolidin-2-yl)-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-hydroxy-1,2-oxazolidin-2-yl)-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: 2-[(4-phenyl-1-piperidinyl)acetyl]-4-isoxazolidinol

理论计算性质

JChem

• Acid pKa: 13.926432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0777831
• LogD (pH = 7.4): 0.5659346
• Log P: 0.92899454
• 摩尔折射率: 79.8176 cm^3
• 极化性: 31.261848 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.82
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3