1-[2-(1H-imidazol-1-yl)ethyl]-4-(2,3,5,6-tetramethylbenzoyl)piperazine

• ChemBase编号: 373328
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(C(=O)N2CCN(CC2)CCn2cncc2)c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)N1CCN(CC1)CCn1ccnc1
• InChI: InChI=1S/C20H28N4O/c1-15-13-16(2)18(4)19(17(15)3)20(25)24-11-9-22(10-12-24)7-8-23-6-5-21-14-23/h5-6,13-14H,7-12H2,1-4H3
• InChIKey: QYIDKKOVUKADFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-1-yl)ethyl]-4-(2,3,5,6-tetramethylbenzoyl)piperazine
• IUPAC传统名: 1-[2-(imidazol-1-yl)ethyl]-4-(2,3,5,6-tetramethylbenzoyl)piperazine
• 别名: 1-[2-(1H-imidazol-1-yl)ethyl]-4-(2,3,5,6-tetramethylbenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6269188
• LogD (pH = 7.4): 2.9157052
• Log P: 3.0789702
• 摩尔折射率: 103.0852 cm^3
• 极化性: 38.393105 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.18
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4