[(5-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 442506
• 分子式: C18H25F2N5
• 平均质量: 349.4214064
• 单一同位素质量: 349.20780227
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2c(F)cccc2F)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C18H25F2N5/c1-23(2)12-17-21-22-18(24(17)3)13-6-5-9-25(10-13)11-14-15(19)7-4-8-16(14)20/h4,7-8,13H,5-6,9-12H2,1-3H3
• InChIKey: JKKQCZYJONLXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({5-[1-(2,6-difluorobenzyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0372496
• LogD (pH = 7.4): 1.5596296
• Log P: 1.9080384
• 摩尔折射率: 97.0538 cm^3
• 极化性: 35.77762 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: 1.9
• LOG S: -2.36
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5