4-fluoro-2-({methyl[1-(3-methylpyridin-2-yl)propan-2-yl]amino}methyl)phenol

• ChemBase编号: 522881
• 分子式: C17H21FN2O
• 平均质量: 288.3598432
• 单一同位素质量: 288.16379152
• SMILES: c1(CN(C(Cc2ncccc2C)C)C)c(ccc(c1)F)O
• Canonical SMILES: Fc1ccc(c(c1)CN(C(Cc1ncccc1C)C)C)O
• InChI: InChI=1S/C17H21FN2O/c1-12-5-4-8-19-16(12)9-13(2)20(3)11-14-10-15(18)6-7-17(14)21/h4-8,10,13,21H,9,11H2,1-3H3
• InChIKey: VLKSDOMSYKJFRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-2-({methyl[1-(3-methylpyridin-2-yl)propan-2-yl]amino}methyl)phenol
• IUPAC传统名: 4-fluoro-2-({methyl[1-(3-methylpyridin-2-yl)propan-2-yl]amino}methyl)phenol
• 别名: 4-fluoro-2-({methyl[1-methyl-2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.005281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2791972
• LogD (pH = 7.4): 1.8027611
• Log P: 2.3814497
• 摩尔折射率: 82.8909 cm^3
• 极化性: 31.693995 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -0.94
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5