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

• ChemBase编号: 516061
• 分子式: C19H27ClFN5
• 平均质量: 379.9025832
• 单一同位素质量: 379.19390179
• SMILES: n1(c(nnc1C1CCN(Cc2cc(c(cc2)Cl)F)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(c(c1)F)Cl)CN(C)C
• InChI: InChI=1S/C19H27ClFN5/c1-4-26-18(13-24(2)3)22-23-19(26)15-7-9-25(10-8-15)12-14-5-6-16(20)17(21)11-14/h5-6,11,15H,4,7-10,12-13H2,1-3H3
• InChIKey: HHTKHZSZRAZYME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3618376
• LogD (pH = 7.4): 2.232427
• Log P: 2.5702817
• 摩尔折射率: 106.5448 cm^3
• 极化性: 39.835186 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.47
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6