1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 722450
• 分子式: C16H20F2N4O
• 平均质量: 322.3530064
• 单一同位素质量: 322.16051772
• SMILES: n1c([nH]nc1C)C1CCN(Cc2c(c(ccc2OC)F)F)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCC(CC1)c1[nH]nc(n1)C)F)F
• InChI: InChI=1S/C16H20F2N4O/c1-10-19-16(21-20-10)11-5-7-22(8-6-11)9-12-14(23-2)4-3-13(17)15(12)18/h3-4,11H,5-9H2,1-2H3,(H,19,20,21)
• InChIKey: QWZJTFIMYFWFFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.64399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1603013
• LogD (pH = 7.4): 2.4780798
• Log P: 2.605456
• 摩尔折射率: 85.2195 cm^3
• 极化性: 31.297258 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 1.6
• LOG S: -1.91
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4