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

• ChemBase编号: 683739
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CN(C(=O)CCn2c(ncc2)CC)CC1)c1ccc(cc1)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C19H24N4O2/c1-3-17-20-9-11-21(17)10-8-18(24)22-12-13-23(19(25)14-22)16-6-4-15(2)5-7-16/h4-7,9,11H,3,8,10,12-14H2,1-2H3
• InChIKey: UYIVSDMNCVUBCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.305992
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.38175076
• LogD (pH = 7.4): 1.1787657
• Log P: 1.3757057
• 摩尔折射率: 95.9267 cm^3
• 极化性: 36.676846 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: 1.41
• LOG S: -2.89
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5