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

• ChemBase编号: 435098
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(C(=O)N2C(CC)CCCC2)nnn(c1)Cc1c(F)cccc1
• Canonical SMILES: CCC1CCCCN1C(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C17H21FN4O/c1-2-14-8-5-6-10-22(14)17(23)16-12-21(20-19-16)11-13-7-3-4-9-15(13)18/h3-4,7,9,12,14H,2,5-6,8,10-11H2,1H3
• InChIKey: OWVZIEPPNTXACS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine
• IUPAC传统名: 2-ethyl-1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidine
• 别名: 2-ethyl-1-{[1-(2-fluorobenzyl)-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): 3.3607113
• LogD (pH = 7.4): 3.3607113
• Log P: 3.3607113
• 摩尔折射率: 97.732 cm^3
• 极化性: 32.31062 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: 2.54
• LOG S: -3.77
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3