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

• ChemBase编号: 644206
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C18H24N4O2/c1-14-6-3-4-8-16(14)11-22-12-17(19-20-22)18(23)21-9-5-7-15(10-21)13-24-2/h3-4,6,8,12,15H,5,7,9-11,13H2,1-2H3
• InChIKey: AVCOMPPUPRIIBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine
• IUPAC传统名: 3-(methoxymethyl)-1-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidine
• 别名: 3-(methoxymethyl)-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): 2.4053106
• LogD (pH = 7.4): 2.4053109
• Log P: 2.4053109
• 摩尔折射率: 104.6667 cm^3
• 极化性: 35.085197 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: 0.91
• LOG S: -3.76
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4