dimethyl[(4-methyl-5-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 779006
• 分子式: C17H23F3N6
• 平均质量: 368.3999296
• 单一同位素质量: 368.19362943
• SMILES: n1(c(nnc1C1CCN(c2c(C(F)(F)F)cccn2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)c1ncccc1C(F)(F)F)C
• InChI: InChI=1S/C17H23F3N6/c1-24(2)11-14-22-23-15(25(14)3)12-6-9-26(10-7-12)16-13(17(18,19)20)5-4-8-21-16/h4-5,8,12H,6-7,9-11H2,1-3H3
• InChIKey: AFIUSNSFTJHQAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-methyl-5-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50153875
• LogD (pH = 7.4): 1.823296
• Log P: 1.8880078
• 摩尔折射率: 96.7912 cm^3
• 极化性: 34.409252 Å^3
• 极化表面积: 50.08 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: 2.44
• LOG S: -2.96
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5