1-(3,5-dimethylphenyl)-4-(1H-imidazol-2-ylmethyl)piperazin-2-one

• ChemBase编号: 512412
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(C(=O)CN(Cc2ncc[nH]2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)Cc1[nH]ccn1
• InChI: InChI=1S/C16H20N4O/c1-12-7-13(2)9-14(8-12)20-6-5-19(11-16(20)21)10-15-17-3-4-18-15/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,17,18)
• InChIKey: ASRVCWDCVJOLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-(1H-imidazol-2-ylmethyl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(1H-imidazol-2-ylmethyl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-(1H-imidazol-2-ylmethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.61811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.85787594
• LogD (pH = 7.4): 1.4753553
• Log P: 1.5010082
• 摩尔折射率: 82.4737 cm^3
• 极化性: 31.46398 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: 2.89
• LOG S: -3.74
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3