1-(3-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 684853
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: n1nc(cn1CC1CN(C(=O)CC)CCC1)c1ccc(cc1)F
• Canonical SMILES: CCC(=O)N1CCCC(C1)Cn1nnc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O/c1-2-17(23)21-9-3-4-13(10-21)11-22-12-16(19-20-22)14-5-7-15(18)8-6-14/h5-8,12-13H,2-4,9-11H2,1H3
• InChIKey: HYEHMFRISIZPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 1-(3-{[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one
• 别名: 3-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-1-propionylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6524003
• LogD (pH = 7.4): 2.6524014
• Log P: 2.6524014
• 摩尔折射率: 97.3674 cm^3
• 极化性: 33.916695 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.32
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4