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

• ChemBase编号: 522238
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-18-8-5-6-11-20(18)14-27-16-22(24-25-27)23(28)26-13-7-12-21(15-26)29-17-19-9-3-2-4-10-19/h2-6,8-11,16,21H,7,12-15,17H2,1H3
• InChIKey: MZADTCQFDJJVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzyloxy)-1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine
• IUPAC传统名: 3-(benzyloxy)-1-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidine
• 别名: 3-(benzyloxy)-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): 4.085029
• LogD (pH = 7.4): 4.0850296
• Log P: 4.0850296
• 摩尔折射率: 124.3393 cm^3
• 极化性: 42.822887 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.34
• LOG S: -5.04
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6