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

• ChemBase编号: 855431
• 分子式: C19H27F2N5
• 平均质量: 363.4479864
• 单一同位素质量: 363.22345233
• SMILES: n1(c(nnc1C1CCN(Cc2c(c(F)ccc2)F)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccc(c1F)F)CN(C)C
• InChI: InChI=1S/C19H27F2N5/c1-4-26-17(13-24(2)3)22-23-19(26)14-8-10-25(11-9-14)12-15-6-5-7-16(20)18(15)21/h5-7,14H,4,8-13H2,1-3H3
• InChIKey: CTKVPSCMBGPJEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-4-ethyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({5-[1-(2,3-difluorobenzyl)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): -0.7937628
• LogD (pH = 7.4): 1.78501
• Log P: 2.108939
• 摩尔折射率: 101.9564 cm^3
• 极化性: 37.609295 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: 2.2
• LOG S: -2.72
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6