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

• ChemBase编号: 366898
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-18-7-5-10-20(15-18)21-11-6-13-26(16-21)23(28)22-17-27(25-24-22)14-12-19-8-3-2-4-9-19/h2-5,7-10,15,17,21H,6,11-14,16H2,1H3
• InChIKey: XGXZHRMEENUCCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5797715
• LogD (pH = 7.4): 4.5797715
• Log P: 4.5797715
• 摩尔折射率: 122.9356 cm^3
• 极化性: 42.060825 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -6.52
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5