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

• ChemBase编号: 316986
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C22H23FN4O/c1-16-5-2-3-7-20(16)18-6-4-12-26(14-18)22(28)21-15-27(25-24-21)13-17-8-10-19(23)11-9-17/h2-3,5,7-11,15,18H,4,6,12-14H2,1H3
• InChIKey: CGGRBUJOPGKEOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.433812
• LogD (pH = 7.4): 4.433812
• Log P: 4.433812
• 摩尔折射率: 118.397 cm^3
• 极化性: 39.9525 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: 3.5
• LOG S: -5.88
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4