({5-[1-(3-fluoropyridin-2-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 747914
• 分子式: C16H23FN6
• 平均质量: 318.3924232
• 单一同位素质量: 318.19682299
• SMILES: n1(c(nnc1CN(C)C)C1CN(c2ncccc2F)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)c1ncccc1F)C
• InChI: InChI=1S/C16H23FN6/c1-21(2)11-14-19-20-15(22(14)3)12-6-5-9-23(10-12)16-13(17)7-4-8-18-16/h4,7-8,12H,5-6,9-11H2,1-3H3
• InChIKey: WFRUYWIZRUTZMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19740973
• LogD (pH = 7.4): 1.249972
• Log P: 1.3087686
• 摩尔折射率: 90.8799 cm^3
• 极化性: 32.99319 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.48
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4