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

• ChemBase编号: 789275
• 分子式: C16H23FN6
• 平均质量: 318.3924232
• 单一同位素质量: 318.19682299
• SMILES: n1(c(nnc1C1CCN(c2c(F)cncc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)c1ccncc1F)C
• InChI: InChI=1S/C16H23FN6/c1-21(2)11-15-19-20-16(22(15)3)12-5-8-23(9-6-12)14-4-7-18-10-13(14)17/h4,7,10,12H,5-6,8-9,11H2,1-3H3
• InChIKey: YPJNOKUEGJGNMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(3-fluoropyridin-4-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(3-fluoropyridin-4-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(3-fluoropyridin-4-yl)piperidin-4-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): -1.2222514
• LogD (pH = 7.4): 0.46402827
• Log P: 0.5584037
• 摩尔折射率: 90.7204 cm^3
• 极化性: 32.989193 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: 1.03
• LOG S: -1.39
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4