4-{5-methyl-2-oxo-4-[4-(propan-2-yloxy)benzoyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 415147
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C22H23N3O3/c1-15(2)28-20-10-6-18(7-11-20)22(27)24-14-21(26)25(13-16(24)3)19-8-4-17(12-23)5-9-19/h4-11,15-16H,13-14H2,1-3H3
• InChIKey: DUIQDTLRYSDMHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methyl-2-oxo-4-[4-(propan-2-yloxy)benzoyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 4-[4-(4-isopropoxybenzoyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 4-[4-(4-isopropoxybenzoyl)-5-methyl-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.278294
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7644475
• LogD (pH = 7.4): 2.7644475
• Log P: 2.7644475
• 摩尔折射率: 106.2096 cm^3
• 极化性: 40.461597 Å^3
• 极化表面积: 73.64 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.73
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4