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

• ChemBase编号: 585114
• 分子式: C16H17FN6O
• 平均质量: 328.3441832
• 单一同位素质量: 328.14478741
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Cn2ncnc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)Cn1cncn1
• InChI: InChI=1S/C16H17FN6O/c17-11-4-5-12-13(7-11)21-16(20-12)14-3-1-2-6-23(14)15(24)8-22-10-18-9-19-22/h4-5,7,9-10,14H,1-3,6,8H2,(H,20,21)
• InChIKey: MOALACSGVJODMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 5-fluoro-2-[1-(1H-1,2,4-triazol-1-ylacetyl)-2-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.467266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0124745
• LogD (pH = 7.4): 1.1202883
• Log P: 1.1219012
• 摩尔折射率: 96.7895 cm^3
• 极化性: 33.218964 Å^3
• 极化表面积: 79.7 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: 1.01
• LOG S: -2.46
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3