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

• ChemBase编号: 853739
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2[nH]nnc2)CC1
• Canonical SMILES: O=C(c1cnn[nH]1)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C16H18N6O/c1-10-3-2-4-12-14(10)19-15(18-12)11-5-7-22(8-6-11)16(23)13-9-17-21-20-13/h2-4,9,11H,5-8H2,1H3,(H,18,19)(H,17,20,21)
• InChIKey: GHRGCSOBJLPNNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.2538853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8630284
• LogD (pH = 7.4): 0.17159753
• Log P: 0.9243458
• 摩尔折射率: 87.0403 cm^3
• 极化性: 33.25378 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.06
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2