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

• ChemBase编号: 418076
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(C(=O)CN(Cc2c(nc[nH]2)C)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H22N4O/c1-12-6-13(2)8-15(7-12)21-5-4-20(10-17(21)22)9-16-14(3)18-11-19-16/h6-8,11H,4-5,9-10H2,1-3H3,(H,18,19)
• InChIKey: QLDROMBGJWIBPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.05519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59756136
• LogD (pH = 7.4): 1.4304342
• Log P: 1.479213
• 摩尔折射率: 87.6157 cm^3
• 极化性: 33.228928 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.77
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3