4-[4-(3-hydroxy-2-methylbenzoyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 507053
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C19H17N3O3/c1-13-16(3-2-4-17(13)23)19(25)21-9-10-22(18(24)12-21)15-7-5-14(11-20)6-8-15/h2-8,23H,9-10,12H2,1H3
• InChIKey: OLTOSJPFKSAIEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.275521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9419444
• LogD (pH = 7.4): 1.9363053
• Log P: 1.9420168
• 摩尔折射率: 93.1823 cm^3
• 极化性: 34.802975 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: 1.16
• LOG S: -2.32
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 2