4-fluoro-2-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)phenol

• ChemBase编号: 729051
• 分子式: C15H17FN2O
• 平均质量: 260.3066832
• 单一同位素质量: 260.13249139
• SMILES: c1(CN(C(c2ccncc2)C)C)c(ccc(c1)F)O
• Canonical SMILES: CN(C(c1ccncc1)C)Cc1cc(F)ccc1O
• InChI: InChI=1S/C15H17FN2O/c1-11(12-5-7-17-8-6-12)18(2)10-13-9-14(16)3-4-15(13)19/h3-9,11,19H,10H2,1-2H3
• InChIKey: HZHHQQBODGRBHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-2-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)phenol
• IUPAC传统名: 4-fluoro-2-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)phenol
• 别名: 4-fluoro-2-{[methyl(1-pyridin-4-ylethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.8850274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11745939
• LogD (pH = 7.4): 1.5671978
• Log P: 1.9049271
• 摩尔折射率: 73.6725 cm^3
• 极化性: 28.16137 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -0.13
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4