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

• ChemBase编号: 649253
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C23H25FN4O/c1-17-4-2-3-5-20(17)15-28-16-22(25-26-28)23(29)27-12-10-19(11-13-27)14-18-6-8-21(24)9-7-18/h2-9,16,19H,10-15H2,1H3
• InChIKey: VKKVXYLQNNDGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidine
• 别名: 4-(4-fluorobenzyl)-1-{[1-(2-methylbenzyl)-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): 4.800427
• LogD (pH = 7.4): 4.800427
• Log P: 4.800427
• 摩尔折射率: 123.075 cm^3
• 极化性: 41.71682 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: 3.88
• LOG S: -5.79
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5