3-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 606455
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: C1(=O)N(CC(=O)N2CCC(c3ncc(cc3)C)(CC2)O)CCO1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C16H21N3O4/c1-12-2-3-13(17-10-12)16(22)4-6-18(7-5-16)14(20)11-19-8-9-23-15(19)21/h2-3,10,22H,4-9,11H2,1H3
• InChIKey: WNXUKWKZXHIOLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.397588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48746642
• LogD (pH = 7.4): -0.3706099
• Log P: -0.36887646
• 摩尔折射率: 82.3529 cm^3
• 极化性: 31.950626 Å^3
• 极化表面积: 82.97 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.56
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 3