2-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-5-methoxypyridin-4-ol

• ChemBase编号: 759202
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: c1(CCC2CN(Cc3ncc(c(c3)O)OC)CCC2)c(F)cccc1F
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C20H24F2N2O2/c1-26-20-11-23-15(10-19(20)25)13-24-9-3-4-14(12-24)7-8-16-17(21)5-2-6-18(16)22/h2,5-6,10-11,14H,3-4,7-9,12-13H2,1H3,(H,23,25)
• InChIKey: QXAANWRJOHGFDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-5-methoxypyridin-4-ol
• IUPAC传统名: 2-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-5-methoxypyridin-4-ol
• 别名: 2-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}methyl)-5-methoxy-4-pyridinol

理论计算性质

JChem

• Acid pKa: 10.472803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3344696
• LogD (pH = 7.4): 3.656594
• Log P: 3.8408897
• 摩尔折射率: 96.7091 cm^3
• 极化性: 36.94645 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.52
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6