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

• ChemBase编号: 612417
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: N1(C(=O)CN(Cc2n(ccn2)C)C(C1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)Cc1nccn1C
• InChI: InChI=1S/C16H19ClN4O/c1-12-9-21(14-5-3-4-13(17)8-14)16(22)11-20(12)10-15-18-6-7-19(15)2/h3-8,12H,9-11H2,1-2H3
• InChIKey: KHYFTUOCHMFPJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.51697
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1482967
• LogD (pH = 7.4): 1.699702
• Log P: 1.7184612
• 摩尔折射率: 86.5116 cm^3
• 极化性: 33.41319 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.52
• LOG S: -3.68
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3