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

• ChemBase编号: 824140
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)CN(Cc2n(ccn2)C)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)Cc1nccn1C
• InChI: InChI=1S/C18H24N4O/c1-14-4-5-16(10-15(14)2)11-22-9-8-21(13-18(22)23)12-17-19-6-7-20(17)3/h4-7,10H,8-9,11-13H2,1-3H3
• InChIKey: KZDKZJJFAOKMOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.217944
• LogD (pH = 7.4): 1.7723001
• Log P: 1.7911988
• 摩尔折射率: 92.2054 cm^3
• 极化性: 35.076565 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.35
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4