4-{4-[(3-hydroxyphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 758562
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: N1(C(=O)CN(Cc2cc(O)ccc2)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)Cc1cccc(c1)O
• InChI: InChI=1S/C18H17N3O2/c19-11-14-4-6-16(7-5-14)21-9-8-20(13-18(21)23)12-15-2-1-3-17(22)10-15/h1-7,10,22H,8-9,12-13H2
• InChIKey: RGRGAAHYKONGBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.416141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7812287
• LogD (pH = 7.4): 2.0626593
• Log P: 2.0719998
• 摩尔折射率: 87.812 cm^3
• 极化性: 33.552937 Å^3
• 极化表面积: 67.57 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: 1
• Log P: 1.78
• LOG S: -2.65
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3