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

• ChemBase编号: 697208
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)CCC(C(=O)NCCN2C(=O)OCC2)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCN1CCOC1=O
• InChI: InChI=1S/C19H25N3O4/c23-17-7-6-16(14-22(17)10-8-15-4-2-1-3-5-15)18(24)20-9-11-21-12-13-26-19(21)25/h1-5,16H,6-14H2,(H,20,24)
• InChIKey: KUGMRWQALOQXLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5252285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5904601
• LogD (pH = 7.4): 0.59046024
• Log P: 0.59046024
• 摩尔折射率: 95.8729 cm^3
• 极化性: 37.16836 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.39
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7