3-(benzyloxy)-1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine

• ChemBase编号: 507597
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c28-23(22-17-27(25-24-22)15-13-19-8-3-1-4-9-19)26-14-7-12-21(16-26)29-18-20-10-5-2-6-11-20/h1-6,8-11,17,21H,7,12-16,18H2
• InChIKey: DHMZGVYUHVGTEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzyloxy)-1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine
• IUPAC传统名: 3-(benzyloxy)-1-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]piperidine
• 别名: 3-(benzyloxy)-1-{[1-(2-phenylethyl)-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): 3.860269
• LogD (pH = 7.4): 3.8602693
• Log P: 3.8602693
• 摩尔折射率: 124.0531 cm^3
• 极化性: 42.824345 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -5.54
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7