3-{2-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 552359
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C1(=O)N(CC(=O)N2CCC(c3cc4c(nc(cc4)C)cc3)(CC2)O)CCO1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C)CN1CCOC1=O
• InChI: InChI=1S/C20H23N3O4/c1-14-2-3-15-12-16(4-5-17(15)21-14)20(26)6-8-22(9-7-20)18(24)13-23-10-11-27-19(23)25/h2-5,12,26H,6-11,13H2,1H3
• InChIKey: APAAHAVVHXNWFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.960078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09685427
• LogD (pH = 7.4): 0.23643209
• Log P: 0.23854907
• 摩尔折射率: 98.3534 cm^3
• 极化性: 39.390358 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: 1.02
• LOG S: -2.76
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 3