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

• ChemBase编号: 332893
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CN(C(=O)CCCn2cncc2)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C)CCCn1cncc1
• InChI: InChI=1S/C20H26N4O2/c1-16-5-6-18(12-17(16)2)13-23-10-11-24(14-20(23)26)19(25)4-3-8-22-9-7-21-15-22/h5-7,9,12,15H,3-4,8,10-11,13-14H2,1-2H3
• InChIKey: XMICBRZOIPVAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-[4-(1H-imidazol-1-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-[4-(imidazol-1-yl)butanoyl]piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-[4-(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): 0.88783807
• LogD (pH = 7.4): 1.3520042
• Log P: 1.4207025
• 摩尔折射率: 101.4903 cm^3
• 极化性: 38.526825 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: 1.44
• LOG S: -3.01
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6