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

• ChemBase编号: 495768
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CN(C(=O)CCCn2c(ncc2)C)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C21H28N4O2/c1-16-11-17(2)13-19(12-16)14-24-9-10-25(15-21(24)27)20(26)5-4-7-23-8-6-22-18(23)3/h6,8,11-13H,4-5,7,9-10,14-15H2,1-3H3
• InChIKey: ZUTQGIXTIZHNNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416962
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5308575
• LogD (pH = 7.4): 1.2987002
• Log P: 1.5437671
• 摩尔折射率: 105.931 cm^3
• 极化性: 40.28997 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.19
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6