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

• ChemBase编号: 643790
• 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)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C19H24N2O5/c1-19(2)17(23)21(18(24)26-19)12-16(22)20-10-8-15(9-11-20)25-13-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3
• InChIKey: XOVQBEYZVWFKSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.089348
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3081983
• LogD (pH = 7.4): 1.3081983
• Log P: 1.3081983
• 摩尔折射率: 93.9885 cm^3
• 极化性: 36.736553 Å^3
• 极化表面积: 76.15 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: 1.19
• LOG S: -2.84
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5