1-[(3-methylpyridin-2-yl)methyl]-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

• ChemBase编号: 626497
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H22N6O/c1-15-5-4-8-21-18(15)13-25-9-11-26(12-10-25)20(27)17-7-3-2-6-16(17)19-22-14-23-24-19/h2-8,14H,9-13H2,1H3,(H,22,23,24)
• InChIKey: UOYIZEKIOGGIOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 8.823993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6643292
• LogD (pH = 7.4): 2.1617146
• Log P: 2.1902251
• 摩尔折射率: 116.2272 cm^3
• 极化性: 39.82815 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -1.68
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4