1-(4-chlorophenyl)-4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-5-methylpiperazin-2-one

• ChemBase编号: 521504
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: N1(C(=O)CN(C(=O)CCn2c(ncc2)CC)C(C1)C)c1ccc(cc1)Cl
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC(=O)N(CC1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c1-3-17-21-9-11-22(17)10-8-18(25)23-13-19(26)24(12-14(23)2)16-6-4-15(20)5-7-16/h4-7,9,11,14H,3,8,10,12-13H2,1-2H3
• InChIKey: RMZFJBOGRAVLKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.291139
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8889491
• LogD (pH = 7.4): 1.685964
• Log P: 1.882904
• 摩尔折射率: 100.1091 cm^3
• 极化性: 38.640587 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: 2.27
• LOG S: -3.87
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5