1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-one

• ChemBase编号: 573389
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: n1c(CC(=O)N2CCC(c3ncc[nH]3)CC2)[nH]nc1C
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C13H18N6O/c1-9-16-11(18-17-9)8-12(20)19-6-2-10(3-7-19)13-14-4-5-15-13/h4-5,10H,2-3,6-8H2,1H3,(H,14,15)(H,16,17,18)
• InChIKey: IOBCVZAMOMBZGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2H-1,2,4-triazol-3-yl)ethanone
• 别名: 4-(1H-imidazol-2-yl)-1-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 8.853302
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67342305
• LogD (pH = 7.4): 0.07855462
• Log P: 0.13941422
• 摩尔折射率: 75.136 cm^3
• 极化性: 27.838764 Å^3
• 极化表面积: 90.56 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: 2
• Log P: -0.92
• LOG S: -1.73
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3