3-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase编号: 699735
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C1(=O)N(C2CCN(Cc3c(c(OC)ccc3)OC)CC2)CCO1
• Canonical SMILES: COc1c(cccc1OC)CN1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C17H24N2O4/c1-21-15-5-3-4-13(16(15)22-2)12-18-8-6-14(7-9-18)19-10-11-23-17(19)20/h3-5,14H,6-12H2,1-2H3
• InChIKey: IAYABKZNTJXYQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• 别名: 3-[1-(2,3-dimethoxybenzyl)piperidin-4-yl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8388764
• LogD (pH = 7.4): 0.85352445
• Log P: 1.3007667
• 摩尔折射率: 86.904 cm^3
• 极化性: 33.922962 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.7
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5