3-[1-(2,6-dimethylquinoline-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one

• ChemBase编号: 826425
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N2CCC(N3C(=O)OCC3)CC2)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: O=C(c1cc(C)nc2c1cc(C)cc2)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C20H23N3O3/c1-13-3-4-18-16(11-13)17(12-14(2)21-18)19(24)22-7-5-15(6-8-22)23-9-10-26-20(23)25/h3-4,11-12,15H,5-10H2,1-2H3
• InChIKey: ZYWWHVXKCANDFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethylquinoline-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[1-(2,6-dimethylquinoline-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• 别名: 3-{1-[(2,6-dimethyl-4-quinolinyl)carbonyl]-4-piperidinyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7700074
• LogD (pH = 7.4): 1.7750859
• Log P: 1.7751511
• 摩尔折射率: 97.8607 cm^3
• 极化性: 38.47954 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.92
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2