1-(2-methoxybenzoyl)-4-(2,4,5-trimethylbenzoyl)piperazine

• ChemBase编号: 848166
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)c2cc(c(cc2C)C)C)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C22H26N2O3/c1-15-13-17(3)19(14-16(15)2)22(26)24-11-9-23(10-12-24)21(25)18-7-5-6-8-20(18)27-4/h5-8,13-14H,9-12H2,1-4H3
• InChIKey: TXXJBMQTHLLUIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxybenzoyl)-4-(2,4,5-trimethylbenzoyl)piperazine
• IUPAC传统名: 1-(2-methoxybenzoyl)-4-(2,4,5-trimethylbenzoyl)piperazine
• 别名: 1-(2-methoxybenzoyl)-4-(2,4,5-trimethylbenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5820193
• LogD (pH = 7.4): 3.5820196
• Log P: 3.5820196
• 摩尔折射率: 107.5084 cm^3
• 极化性: 40.0363 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.44
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2