5-methyl-1-(4-methylphenyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperazin-2-one

• ChemBase编号: 625431
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)CCCn1ncnc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)CCCn1cncn1
• InChI: InChI=1S/C18H23N5O2/c1-14-5-7-16(8-6-14)23-10-15(2)22(11-18(23)25)17(24)4-3-9-21-13-19-12-20-21/h5-8,12-13,15H,3-4,9-11H2,1-2H3
• InChIKey: FYXDDJKSDPUTTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.294401
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89323056
• LogD (pH = 7.4): 0.8934727
• Log P: 0.8934758
• 摩尔折射率: 106.2589 cm^3
• 极化性: 35.881252 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.42
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5