2-{4-[(3S)-3-hydroxy-3-phenylpropyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 745927
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(C(=O)CN(CC1)CC[C@@H](c1ccccc1)O)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)CC[C@@H](c1ccccc1)O
• InChI: InChI=1S/C20H21N3O2/c21-14-17-8-4-5-9-18(17)23-13-12-22(15-20(23)25)11-10-19(24)16-6-2-1-3-7-16/h1-9,19,24H,10-13,15H2/t19-/m0/s1
• InChIKey: TXLYCIUITHNFEJ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3S)-3-hydroxy-3-phenylpropyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[(3S)-3-hydroxy-3-phenylpropyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[(3S)-3-hydroxy-3-phenylpropyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.443102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2479042
• LogD (pH = 7.4): 1.7911478
• Log P: 1.8051898
• 摩尔折射率: 96.659 cm^3
• 极化性: 37.253853 Å^3
• 极化表面积: 67.57 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.14
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 5