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

• ChemBase编号: 484578
• 分子式: C22H23FN4OS
• 平均质量: 410.5076232
• 单一同位素质量: 410.1576606
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCC(Sc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C22H23FN4OS/c1-16-6-8-18(9-7-16)29-19-10-12-26(13-11-19)22(28)21-15-27(25-24-21)14-17-4-2-3-5-20(17)23/h2-9,15,19H,10-14H2,1H3
• InChIKey: UTACPOXSXJWAIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3152127
• LogD (pH = 7.4): 4.3152127
• Log P: 4.3152127
• 摩尔折射率: 126.0667 cm^3
• 极化性: 43.00275 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: 3.37
• LOG S: -6.07
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5