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

• ChemBase编号: 821783
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1nc(cn1CC1CN(C(=O)C(CC)(C)C)CCC1)CCCC
• Canonical SMILES: CCCCc1nnn(c1)CC1CCCN(C1)C(=O)C(CC)(C)C
• InChI: InChI=1S/C18H32N4O/c1-5-7-10-16-14-22(20-19-16)13-15-9-8-11-21(12-15)17(23)18(3,4)6-2/h14-15H,5-13H2,1-4H3
• InChIKey: AWRGKNLBGJXLCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2,2-dimethylbutan-1-one
• IUPAC传统名: 1-{3-[(4-butyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2,2-dimethylbutan-1-one
• 别名: 3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-(2,2-dimethylbutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7412288
• LogD (pH = 7.4): 3.7412362
• Log P: 3.7412364
• 摩尔折射率: 104.4837 cm^3
• 极化性: 36.12567 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.56
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 12