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

• ChemBase编号: 699245
• 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)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c28-23(22-17-27(25-24-22)16-11-19-7-3-1-4-8-19)26-14-12-21(13-15-26)29-18-20-9-5-2-6-10-20/h1-10,17,21H,11-16,18H2
• InChIKey: JHTMHGUYLNXRTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine
• IUPAC传统名: 4-(benzyloxy)-1-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]piperidine
• 别名: 4-(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): 3.4028661
• LogD (pH = 7.4): 3.4028664
• Log P: 3.4028664
• 摩尔折射率: 124.2739 cm^3
• 极化性: 42.824356 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: 2.28
• LOG S: -5.35
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7