1-(thiophene-2-carbonyl)-4-(2,4,5-trimethylbenzoyl)piperazine

• ChemBase编号: 702775
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: C(=O)(c1cc(c(cc1C)C)C)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: Cc1cc(C)c(cc1C(=O)N1CCN(CC1)C(=O)c1cccs1)C
• InChI: InChI=1S/C19H22N2O2S/c1-13-11-15(3)16(12-14(13)2)18(22)20-6-8-21(9-7-20)19(23)17-5-4-10-24-17/h4-5,10-12H,6-9H2,1-3H3
• InChIKey: RCUQCXWKTMGCMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.652572
• LogD (pH = 7.4): 3.6525722
• Log P: 3.6525722
• 摩尔折射率: 97.9351 cm^3
• 极化性: 36.196396 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.48
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2