1-(2,6-dimethylpyridin-4-yl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

• ChemBase编号: 456458
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)cc1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C20H22N6O/c1-14-11-18(12-15(2)23-14)25-7-9-26(10-8-25)20(27)17-5-3-16(4-6-17)19-21-13-22-24-19/h3-6,11-13H,7-10H2,1-2H3,(H,21,22,24)
• InChIKey: HJKQOZBASJWDET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.676217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17433454
• LogD (pH = 7.4): 0.533013
• Log P: 1.6041063
• 摩尔折射率: 116.7771 cm^3
• 极化性: 39.358223 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.12
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3