1-phenyl-4-(2,3,5,6-tetramethylbenzoyl)piperazine

• ChemBase编号: 864544
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: c1(C(=O)N2CCN(CC2)c2ccccc2)c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H26N2O/c1-15-14-16(2)18(4)20(17(15)3)21(24)23-12-10-22(11-13-23)19-8-6-5-7-9-19/h5-9,14H,10-13H2,1-4H3
• InChIKey: KPCYHKOUXZNRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-(2,3,5,6-tetramethylbenzoyl)piperazine
• IUPAC传统名: 1-phenyl-4-(2,3,5,6-tetramethylbenzoyl)piperazine
• 别名: 1-phenyl-4-(2,3,5,6-tetramethylbenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.059532
• LogD (pH = 7.4): 5.0631175
• Log P: 5.0631638
• 摩尔折射率: 101.6432 cm^3
• 极化性: 37.607315 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.83
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2