(2R,6S)-1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2,6-dimethylpiperidine

• ChemBase编号: 365689
• 分子式: C17H20F2N4O
• 平均质量: 334.3637064
• 单一同位素质量: 334.16051772
• SMILES: c1(C(=O)N2[C@H](CCC[C@H]2C)C)nnn(c1)Cc1c(F)cccc1F
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1C(=O)c1nnn(c1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C17H20F2N4O/c1-11-5-3-6-12(2)23(11)17(24)16-10-22(21-20-16)9-13-14(18)7-4-8-15(13)19/h4,7-8,10-12H,3,5-6,9H2,1-2H3/t11-,12+
• InChIKey: PCZVZCWYDDUDJD-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2,6-dimethylpiperidine
• IUPAC传统名: (2R,6S)-1-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2,6-dimethylpiperidine
• 别名: (2R*,6S*)-1-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2,6-dimethylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.397466
• LogD (pH = 7.4): 3.397466
• Log P: 3.397466
• 摩尔折射率: 97.8432 cm^3
• 极化性: 32.054115 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.98
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3