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

• ChemBase编号: 597211
• 分子式: C16H18F2N4O2
• 平均质量: 336.3365264
• 单一同位素质量: 336.13978228
• SMILES: c1(C(=O)N2C(CO)CCCC2)nnn(c1)Cc1c(F)cccc1F
• Canonical SMILES: OCC1CCCCN1C(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C16H18F2N4O2/c17-13-5-3-6-14(18)12(13)8-21-9-15(19-20-21)16(24)22-7-2-1-4-11(22)10-23/h3,5-6,9,11,23H,1-2,4,7-8,10H2
• InChIKey: PNFLPFOEVVHNNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.093863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9339808
• LogD (pH = 7.4): 1.933981
• Log P: 1.933981
• 摩尔折射率: 94.9681 cm^3
• 极化性: 30.917248 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.44
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4