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

• ChemBase编号: 613116
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C17H21FN4O2/c1-24-12-13-6-8-21(9-7-13)17(23)16-11-22(20-19-16)10-14-4-2-3-5-15(14)18/h2-5,11,13H,6-10,12H2,1H3
• InChIKey: CEGBJEQJVWHNHA-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-(methoxymethyl)piperidine
• IUPAC传统名: 1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(methoxymethyl)piperidine
• 别名: 1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9930346
• LogD (pH = 7.4): 1.9930347
• Log P: 1.9930347
• 摩尔折射率: 99.9407 cm^3
• 极化性: 33.039845 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -3.46
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4