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

• ChemBase编号: 528330
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-17-8-5-6-11-19(17)15-26-16-21(23-24-26)22(27)25-13-7-12-20(14-25)18-9-3-2-4-10-18/h2-6,8-11,16,20H,7,12-15H2,1H3
• InChIKey: BULQGTBVKIIUHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.29111
• LogD (pH = 7.4): 4.29111
• Log P: 4.29111
• 摩尔折射率: 118.1806 cm^3
• 极化性: 40.294277 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -5.42
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4