3-{2-[2-(3-methoxyphenyl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 520474
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C19H24N2O5/c1-19(2)17(23)21(18(24)26-19)12-16(22)20-10-5-4-9-15(20)13-7-6-8-14(11-13)25-3/h6-8,11,15H,4-5,9-10,12H2,1-3H3
• InChIKey: FFCVOCYWRDPPDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(3-methoxyphenyl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-{2-[2-(3-methoxyphenyl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-{2-[2-(3-methoxyphenyl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.011406
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0994742
• LogD (pH = 7.4): 2.0994742
• Log P: 2.0994742
• 摩尔折射率: 93.7884 cm^3
• 极化性: 36.721375 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.11
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4