4-[1-(1-methylpiperidin-4-yl)-5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase编号: 817616
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)C1CCN(CC1)C)c1ncccc1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1ccccn1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H22N6O/c1-25-12-9-16(10-13-25)26-20(17-4-2-3-11-22-17)23-19(24-26)15-7-5-14(6-8-15)18(21)27/h2-8,11,16H,9-10,12-13H2,1H3,(H2,21,27)
• InChIKey: SQFVDMRXADQGJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-methylpiperidin-4-yl)-5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC传统名: 4-[1-(1-methylpiperidin-4-yl)-5-(pyridin-2-yl)-1,2,4-triazol-3-yl]benzamide
• 别名: 4-[1-(1-methylpiperidin-4-yl)-5-pyridin-2-yl-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.904804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3138071
• LogD (pH = 7.4): 0.26491642
• Log P: 2.0450203
• 摩尔折射率: 136.6488 cm^3
• 极化性: 40.511463 Å^3
• 极化表面积: 89.93 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: 2.49
• LOG S: -3.97
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4