4-(1H-imidazol-2-ylmethyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 549659
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(C(=O)CN(C(C1)C)Cc1ncc[nH]1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)Cc1ncc[nH]1
• InChI: InChI=1S/C16H20N4O/c1-12-3-5-14(6-4-12)20-9-13(2)19(11-16(20)21)10-15-17-7-8-18-15/h3-8,13H,9-11H2,1-2H3,(H,17,18)
• InChIKey: MNWWECDDAXDSFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-ylmethyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(1H-imidazol-2-ylmethyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(1H-imidazol-2-ylmethyl)-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.617851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7556786
• LogD (pH = 7.4): 1.3782448
• Log P: 1.4041618
• 摩尔折射率: 81.8513 cm^3
• 极化性: 31.540922 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: 2.02
• LOG S: -3.0
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3