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

• ChemBase编号: 425959
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(C(=O)N2C(COC)CCCC2)nnn(c1)Cc1c(F)cccc1
• Canonical SMILES: COCC1CCCCN1C(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C17H21FN4O2/c1-24-12-14-7-4-5-9-22(14)17(23)16-11-21(20-19-16)10-13-6-2-3-8-15(13)18/h2-3,6,8,11,14H,4-5,7,9-10,12H2,1H3
• InChIKey: NOUHXXTVXLHAFP-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}-2-(methoxymethyl)piperidine
• IUPAC传统名: 1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-(methoxymethyl)piperidine
• 别名: 1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4344053
• LogD (pH = 7.4): 2.4344056
• Log P: 2.4344056
• 摩尔折射率: 99.5029 cm^3
• 极化性: 33.039818 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: 1.67
• LOG S: -3.04
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4