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

• ChemBase编号: 546064
• 分子式: C18H25F2N5
• 平均质量: 349.4214064
• 单一同位素质量: 349.20780227
• SMILES: n1(c(nnc1C1CCN(Cc2c(cc(cc2)F)F)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C18H25F2N5/c1-23(2)12-17-21-22-18(24(17)3)13-6-8-25(9-7-13)11-14-4-5-15(19)10-16(14)20/h4-5,10,13H,6-9,11-12H2,1-3H3
• InChIKey: CIXZCKQKLFCODF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({5-[1-(2,4-difluorobenzyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1645726
• LogD (pH = 7.4): 1.4229544
• Log P: 1.752131
• 摩尔折射率: 97.2078 cm^3
• 极化性: 35.778057 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.28
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5