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

• ChemBase编号: 662170
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: n1nc(cn1CC1CN(C(=O)CCC)CCC1)c1ccc(cc1)F
• Canonical SMILES: CCCC(=O)N1CCCC(C1)Cn1nnc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O/c1-2-4-18(24)22-10-3-5-14(11-22)12-23-13-17(20-21-23)15-6-8-16(19)9-7-15/h6-9,13-14H,2-5,10-12H2,1H3
• InChIKey: DITIBQNTFPJCCN-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)butan-1-one
• IUPAC传统名: 1-(3-{[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)butan-1-one
• 别名: 1-butyryl-3-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.096969
• LogD (pH = 7.4): 3.09697
• Log P: 3.09697
• 摩尔折射率: 101.9684 cm^3
• 极化性: 35.75631 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.88
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5