2-[4-(3-hydroxynaphthalene-2-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 472978
• 分子式: C22H17N3O3
• 平均质量: 371.38868
• 单一同位素质量: 371.12699142
• SMILES: c1(C(=O)N2CC(=O)N(c3c(C#N)cccc3)CC2)cc2c(cc1O)cccc2
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C22H17N3O3/c23-13-17-7-3-4-8-19(17)25-10-9-24(14-21(25)27)22(28)18-11-15-5-1-2-6-16(15)12-20(18)26/h1-8,11-12,26H,9-10,14H2
• InChIKey: HXRQKJFLVZMQHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-hydroxynaphthalene-2-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(3-hydroxynaphthalene-2-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-[4-(3-hydroxy-2-naphthoyl)-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 7.940799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0665128
• LogD (pH = 7.4): 2.9591305
• Log P: 3.068072
• 摩尔折射率: 104.5913 cm^3
• 极化性: 40.525833 Å^3
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.33
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 2