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

• ChemBase编号: 665461
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)CN(C(=O)CCCn2ncnc2)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)CCCn1cncn1
• InChI: InChI=1S/C19H25N5O2/c1-15-8-16(2)10-17(9-15)11-22-6-7-23(12-19(22)26)18(25)4-3-5-24-14-20-13-21-24/h8-10,13-14H,3-7,11-12H2,1-2H3
• InChIKey: ZIWKPYIOKACCEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416962
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0565916
• LogD (pH = 7.4): 1.0568337
• Log P: 1.0568367
• 摩尔折射率: 111.7163 cm^3
• 极化性: 37.652233 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.47
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6