2-(2,5-difluorophenyl)-1-{4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 831442
• 分子式: C17H20F2N4O2
• 平均质量: 350.3631064
• 单一同位素质量: 350.15543234
• SMILES: n1nc(cn1C1CCN(C(=O)Cc2c(ccc(c2)F)F)CC1)C(O)C
• Canonical SMILES: Fc1ccc(c(c1)CC(=O)N1CCC(CC1)n1nnc(c1)C(O)C)F
• InChI: InChI=1S/C17H20F2N4O2/c1-11(24)16-10-23(21-20-16)14-4-6-22(7-5-14)17(25)9-12-8-13(18)2-3-15(12)19/h2-3,8,10-11,14,24H,4-7,9H2,1H3
• InChIKey: XPDKMEVWMKKPGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-difluorophenyl)-1-{4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,5-difluorophenyl)-1-{4-[4-(1-hydroxyethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-(1-{1-[(2,5-difluorophenyl)acetyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 13.81668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2765596
• LogD (pH = 7.4): 1.2765604
• Log P: 1.2765605
• 摩尔折射率: 98.983 cm^3
• 极化性: 32.995136 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 1.42
• LOG S: -2.97
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4