1-{2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetyl}piperidine-4-carbonitrile

• ChemBase编号: 436639
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)C(=O)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c18-10-13-6-8-19(9-7-13)16(21)11-20-15(12-23-17(20)22)14-4-2-1-3-5-14/h1-5,13,15H,6-9,11-12H2/t15-/m1/s1
• InChIKey: UNYIDONKZPCIMY-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetyl}piperidine-4-carbonitrile
• IUPAC传统名: 1-{2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetyl}piperidine-4-carbonitrile
• 别名: 1-{[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetyl}piperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.361935
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8985225
• LogD (pH = 7.4): 0.8985225
• Log P: 0.8985225
• 摩尔折射率: 83.2581 cm^3
• 极化性: 32.110863 Å^3
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.66
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 3