1-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 375790
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C(=O)c2ncn[nH]2)CC1
• Canonical SMILES: O=C(c1ncn[nH]1)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C16H18N6O/c1-21-13-5-3-2-4-12(13)19-15(21)11-6-8-22(9-7-11)16(23)14-17-10-18-20-14/h2-5,10-11H,6-9H2,1H3,(H,17,18,20)
• InChIKey: NANKOAJTKYDUJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-[1-(2H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• 别名: 1-methyl-2-[1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidin-4-yl]-1H-benzimidazole

理论计算性质

JChem

• 极化性: 33.249718 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 6.207685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92646444
• LogD (pH = 7.4): 0.059802327
• Log P: 0.89238495
• 摩尔折射率: 87.3126 cm^3

Provided by Chembridge

• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.06