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

• ChemBase编号: 458329
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: c1(nc(ccc1O)C)CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1nc(C)ccc1O)Cc1ccncc1
• InChI: InChI=1S/C20H20FN3O/c1-15-2-7-20(25)19(23-15)14-24(13-17-8-10-22-11-9-17)12-16-3-5-18(21)6-4-16/h2-11,25H,12-14H2,1H3
• InChIKey: JWVUJSINFSZFIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.35559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5762439
• LogD (pH = 7.4): 2.8208866
• Log P: 2.7922857
• 摩尔折射率: 95.7787 cm^3
• 极化性: 36.779613 Å^3
• 极化表面积: 49.25 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: 3.3
• LOG S: -2.17
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6