1-(1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)ethan-1-one

• ChemBase编号: 604537
• 分子式: C17H18F2N4O2
• 平均质量: 348.3472264
• 单一同位素质量: 348.13978228
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CC(C(=O)C)CCC1
• Canonical SMILES: CC(=O)C1CCCN(C1)C(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C17H18F2N4O2/c1-11(24)12-4-3-7-22(8-12)17(25)16-10-23(21-20-16)9-13-14(18)5-2-6-15(13)19/h2,5-6,10,12H,3-4,7-9H2,1H3
• InChIKey: DRQHUAHPMUWFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-3-yl)ethanone
• 别名: 1-(1-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 19.251972
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2725933
• LogD (pH = 7.4): 2.2725935
• Log P: 2.2725935
• 摩尔折射率: 98.6426 cm^3
• 极化性: 32.20073 Å^3
• 极化表面积: 68.09 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.11
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4