4-({ethyl[(2-fluorophenyl)methyl]amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 846359
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: c1(c(c(ncc1CO)C)O)CN(Cc1c(F)cccc1)CC
• Canonical SMILES: CCN(Cc1c(CO)cnc(c1O)C)Cc1ccccc1F
• InChI: InChI=1S/C17H21FN2O2/c1-3-20(9-13-6-4-5-7-16(13)18)10-15-14(11-21)8-19-12(2)17(15)22/h4-8,21-22H,3,9-11H2,1-2H3
• InChIKey: CHXYWZDPBPIQMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({ethyl[(2-fluorophenyl)methyl]amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-({ethyl[(2-fluorophenyl)methyl]amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-{[ethyl(2-fluorobenzyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.278602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08513505
• LogD (pH = 7.4): 1.5393313
• Log P: 1.6559964
• 摩尔折射率: 85.4097 cm^3
• 极化性: 32.39263 Å^3
• 极化表面积: 56.59 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: 2
• Log P: 2.3
• LOG S: -2.38
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6