1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 489519
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: N1(C(=O)CCC(C(=O)NCCN2C(=O)OCC2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C20H27N3O5/c1-27-17-5-2-15(3-6-17)8-10-23-14-16(4-7-18(23)24)19(25)21-9-11-22-12-13-28-20(22)26/h2-3,5-6,16H,4,7-14H2,1H3,(H,21,25)
• InChIKey: LQDZUYISZRFXDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.403271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43278885
• LogD (pH = 7.4): 0.43278897
• Log P: 0.43278897
• 摩尔折射率: 102.3361 cm^3
• 极化性: 39.709347 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.24
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7