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

• ChemBase编号: 415373
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: N1(Cc2ncc(c(c2)O)OC)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N2O2/c1-26-20-11-23-16(10-19(20)25)13-24-8-2-3-15(12-24)5-4-14-6-7-17(21)18(22)9-14/h6-7,9-11,15H,2-5,8,12-13H2,1H3,(H,23,25)
• InChIKey: XMXUKTOPTLAFAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.505946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1461089
• LogD (pH = 7.4): 3.5787144
• Log P: 3.8408897
• 摩尔折射率: 96.7091 cm^3
• 极化性: 36.94123 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: 1.86
• LOG S: -2.42
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6