4-[5-methyl-2-oxo-4-(3-phenylpropanoyl)piperazin-1-yl]benzonitrile

• ChemBase编号: 794609
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N1(C(=O)CN(C(=O)CCc2ccccc2)C(C1)C)c1ccc(C#N)cc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)CCc1ccccc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C21H21N3O2/c1-16-14-24(19-10-7-18(13-22)8-11-19)21(26)15-23(16)20(25)12-9-17-5-3-2-4-6-17/h2-8,10-11,16H,9,12,14-15H2,1H3
• InChIKey: LDGZKKLTJKSOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methyl-2-oxo-4-(3-phenylpropanoyl)piperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[5-methyl-2-oxo-4-(3-phenylpropanoyl)piperazin-1-yl]benzonitrile
• 别名: 4-[5-methyl-2-oxo-4-(3-phenylpropanoyl)-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 15.289355
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5734699
• LogD (pH = 7.4): 2.5734699
• Log P: 2.5734699
• 摩尔折射率: 99.2314 cm^3
• 极化性: 38.158516 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.6
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4