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

• ChemBase编号: 377145
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(cnc1)C(C)C)CN1CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)Cc1cncn1C(C)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)24-14-21-10-19(24)12-22-7-8-23(20(25)13-22)11-18-6-5-16(3)17(4)9-18/h5-6,9-10,14-15H,7-8,11-13H2,1-4H3
• InChIKey: FXVKPFUVSDOMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-[(3-isopropylimidazol-4-yl)methyl]piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-[(1-isopropyl-1H-imidazol-5-yl)methyl]piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7848853
• LogD (pH = 7.4): 2.3750362
• Log P: 2.4114165
• 摩尔折射率: 101.9233 cm^3
• 极化性: 38.76123 Å^3
• 极化表面积: 41.37 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: 1.96
• LOG S: -3.36
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5