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

• ChemBase编号: 552026
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CN(C(=O)CCn2c(ncc2)CC)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H26N4O2/c1-4-18-21-6-8-22(18)7-5-19(25)23-9-10-24(20(26)14-23)17-12-15(2)11-16(3)13-17/h6,8,11-13H,4-5,7,9-10,14H2,1-3H3
• InChIKey: HUJZIQKSGXOPFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.302312
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8951722
• LogD (pH = 7.4): 1.6921871
• Log P: 1.8891271
• 摩尔折射率: 100.9679 cm^3
• 极化性: 38.440166 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.38
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5