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

• ChemBase编号: 561120
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C17H22N4O2/c1-13-5-3-4-6-14(13)11-21-12-16(18-19-21)17(22)20-9-7-15(23-2)8-10-20/h3-6,12,15H,7-11H2,1-2H3
• InChIKey: CBPMWLJBUJMAKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9031533
• LogD (pH = 7.4): 1.9031534
• Log P: 1.9031534
• 摩尔折射率: 99.9475 cm^3
• 极化性: 33.247856 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -2.63
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3