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

• ChemBase编号: 772350
• 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)CCCc2c[nH]nc2)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H26N4O2/c1-15-6-7-17(10-16(15)2)13-23-8-9-24(14-20(23)26)19(25)5-3-4-18-11-21-22-12-18/h6-7,10-12H,3-5,8-9,13-14H2,1-2H3,(H,21,22)
• InChIKey: SWBNUUSJDVWVFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.318197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.142765
• LogD (pH = 7.4): 2.142907
• Log P: 2.1429088
• 摩尔折射率: 102.2968 cm^3
• 极化性: 38.519726 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.06
• LOG S: -3.54
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6