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

• ChemBase编号: 466509
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: N1(Cc2ncc(c(c2)O)OC)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN2O2/c1-25-20-12-22-18(11-19(20)24)14-23-10-2-3-16(13-23)5-4-15-6-8-17(21)9-7-15/h6-9,11-12,16H,2-5,10,13-14H2,1H3,(H,22,24)
• InChIKey: DXVLPYIZZMQKIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.51834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9482317
• LogD (pH = 7.4): 3.409202
• Log P: 3.6981876
• 摩尔折射率: 96.4927 cm^3
• 极化性: 37.24947 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: 1.9
• LOG S: -2.33
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6