5-[(dimethylamino)methyl]-2-(3-fluoropyridin-4-yl)phenol

• ChemBase编号: 554011
• 分子式: C14H15FN2O
• 平均质量: 246.2801032
• 单一同位素质量: 246.11684133
• SMILES: c1(c2c(F)cncc2)c(cc(CN(C)C)cc1)O
• Canonical SMILES: CN(Cc1ccc(c(c1)O)c1ccncc1F)C
• InChI: InChI=1S/C14H15FN2O/c1-17(2)9-10-3-4-12(14(18)7-10)11-5-6-16-8-13(11)15/h3-8,18H,9H2,1-2H3
• InChIKey: YCOQHTBGDFGFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-2-(3-fluoropyridin-4-yl)phenol
• IUPAC传统名: 5-[(dimethylamino)methyl]-2-(3-fluoropyridin-4-yl)phenol
• 别名: 5-[(dimethylamino)methyl]-2-(3-fluoropyridin-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.937908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5328017
• LogD (pH = 7.4): 1.2161547
• Log P: 1.6634716
• 摩尔折射率: 69.7773 cm^3
• 极化性: 27.686049 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -0.95
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3