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

• ChemBase编号: 639191
• 分子式: C22H22F2N4O2
• 平均质量: 412.4324864
• 单一同位素质量: 412.1710824
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCCC2)nnn(c1)Cc1c(F)cccc1F
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C22H22F2N4O2/c1-30-16-7-4-6-15(12-16)21-10-2-3-11-28(21)22(29)20-14-27(26-25-20)13-17-18(23)8-5-9-19(17)24/h4-9,12,14,21H,2-3,10-11,13H2,1H3
• InChIKey: YAJWSNVMKGXXSS-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}-2-(3-methoxyphenyl)piperidine
• IUPAC传统名: 1-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-(3-methoxyphenyl)piperidine
• 别名: 1-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-(3-methoxyphenyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1908846
• LogD (pH = 7.4): 4.1908846
• Log P: 4.1908846
• 摩尔折射率: 119.7516 cm^3
• 极化性: 40.44685 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -5.03
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4