2-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)-6-methylpyridin-3-ol

• ChemBase编号: 406553
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: c1(nc(ccc1O)C)CN(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1nc(C)ccc1O)CC1CCCO1
• InChI: InChI=1S/C19H23FN2O2/c1-14-4-9-19(23)18(21-14)13-22(12-17-3-2-10-24-17)11-15-5-7-16(20)8-6-15/h4-9,17,23H,2-3,10-13H2,1H3
• InChIKey: JNNKHAOWXYXRSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)-6-methylpyridin-3-ol
• IUPAC传统名: 2-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)-6-methylpyridin-3-ol
• 别名: 2-{[(4-fluorobenzyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.37312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1076652
• LogD (pH = 7.4): 2.6045074
• Log P: 2.663971
• 摩尔折射率: 91.5777 cm^3
• 极化性: 35.423542 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: 3.76
• LOG S: -3.81
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6