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

• ChemBase编号: 753265
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C(=O)CN(C(=O)CCOc2ccccc2)C(C1)C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-16-14-24(18-9-7-17(13-22)8-10-18)21(26)15-23(16)20(25)11-12-27-19-5-3-2-4-6-19/h2-10,16H,11-12,14-15H2,1H3
• InChIKey: IBXQLBNIGLRXAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.289314
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0484776
• LogD (pH = 7.4): 2.0484776
• Log P: 2.0484776
• 摩尔折射率: 100.57 cm^3
• 极化性: 38.840904 Å^3
• 极化表面积: 73.64 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: 0
• Log P: 2.75
• LOG S: -4.46
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 5