1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-(2-methylphenyl)piperidine

• ChemBase编号: 412086
• 分子式: C22H22F2N4O
• 平均质量: 396.4330864
• 单一同位素质量: 396.17616778
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C22H22F2N4O/c1-15-6-2-3-8-17(15)16-7-5-11-27(12-16)22(29)21-14-28(26-25-21)13-18-19(23)9-4-10-20(18)24/h2-4,6,8-10,14,16H,5,7,11-13H2,1H3
• InChIKey: KAQVPZTYNYPKSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.576514
• LogD (pH = 7.4): 4.5765142
• Log P: 4.5765142
• 摩尔折射率: 118.6134 cm^3
• 极化性: 39.65987 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.86
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4