3-(3,5-dimethylphenyl)-1-{4-[2-(1H-imidazol-1-yl)ethyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 635344
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(=O)CCc2cc(cc(c2)C)C)CCN(CC1)CCn1cncc1
• Canonical SMILES: Cc1cc(CCC(=O)N2CCN(CC2)CCn2cncc2)cc(c1)C
• InChI: InChI=1S/C20H28N4O/c1-17-13-18(2)15-19(14-17)3-4-20(25)24-11-9-22(10-12-24)7-8-23-6-5-21-16-23/h5-6,13-16H,3-4,7-12H2,1-2H3
• InChIKey: UYYCTVHTQSDXKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-1-{4-[2-(1H-imidazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(3,5-dimethylphenyl)-1-{4-[2-(imidazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(3,5-dimethylphenyl)propanoyl]-4-[2-(1H-imidazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9583293
• LogD (pH = 7.4): 2.2952704
• Log P: 2.4768615
• 摩尔折射率: 101.6552 cm^3
• 极化性: 38.767117 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.85
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6