N-{[(3S,4S)-3-hydroxy-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl]methyl}benzamide

• ChemBase编号: 751660
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: N1(C(=O)CN2C(=O)OCC2)C[C@H]([C@H](CNC(=O)c2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)c1ccccc1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C18H23N3O5/c22-15-11-20(16(23)12-21-8-9-26-18(21)25)7-6-14(15)10-19-17(24)13-4-2-1-3-5-13/h1-5,14-15,22H,6-12H2,(H,19,24)/t14-,15+/m0/s1
• InChIKey: JIXYTCJZGWDQJW-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl]methyl}benzamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl]methyl}benzamide
• 别名: N-({(3S*,4S*)-3-hydroxy-1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.395332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.70532477
• LogD (pH = 7.4): -0.70532453
• Log P: -0.7053245
• 摩尔折射率: 93.1909 cm^3
• 极化性: 35.78812 Å^3
• 极化表面积: 99.18 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: 2
• Log P: -0.43
• LOG S: -2.78
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5