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

• ChemBase编号: 698062
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(cnnc1)c1ccc(C(=O)N2CCN(Cc3ncccc3C)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H22N6O/c1-16-3-2-8-21-19(16)13-24-9-11-25(12-10-24)20(27)17-4-6-18(7-5-17)26-14-22-23-15-26/h2-8,14-15H,9-13H2,1H3
• InChIKey: GKJNVEWAOMMSIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.52448744
• LogD (pH = 7.4): 1.011113
• Log P: 1.0227646
• 摩尔折射率: 116.1192 cm^3
• 极化性: 39.827923 Å^3
• 极化表面积: 67.15 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: 0
• Log P: -0.04
• LOG S: -1.82
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4