2-[1-(3-fluorophenyl)-5-[1-(2-methoxyacetyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 587999
• 分子式: C18H22FN5O3
• 平均质量: 375.3973832
• 单一同位素质量: 375.17066781
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc(F)ccc1)C1CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1nc(nn1c1cccc(c1)F)CC(=O)N
• InChI: InChI=1S/C18H22FN5O3/c1-27-11-17(26)23-7-3-4-12(10-23)18-21-16(9-15(20)25)22-24(18)14-6-2-5-13(19)8-14/h2,5-6,8,12H,3-4,7,9-11H2,1H3,(H2,20,25)
• InChIKey: BBTXLHYDCFMKAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-fluorophenyl)-5-[1-(2-methoxyacetyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(3-fluorophenyl)-5-[1-(2-methoxyacetyl)piperidin-3-yl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(3-fluorophenyl)-5-[1-(methoxyacetyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.085861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88587505
• LogD (pH = 7.4): 0.8858836
• Log P: 0.88588375
• 摩尔折射率: 97.3385 cm^3
• 极化性: 37.060482 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.33
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 6