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

• ChemBase编号: 610555
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(C(C(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)C)c(ncc1)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)C(n1ccnc1C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-9-15(2)11-18(10-14)12-22-7-8-23(13-19(22)25)20(26)16(3)24-6-5-21-17(24)4/h5-6,9-11,16H,7-8,12-13H2,1-4H3
• InChIKey: OLNWRUUSMBAVBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.414343
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.58734006
• LogD (pH = 7.4): 1.3776723
• Log P: 1.5868574
• 摩尔折射率: 100.9705 cm^3
• 极化性: 38.449303 Å^3
• 极化表面积: 58.44 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: 1.65
• LOG S: -3.19
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4