4-{[(3-fluoro-2,4-dimethylphenyl)methyl](methyl)amino}-2-methylbutan-2-ol

• ChemBase编号: 461586
• 分子式: C15H24FNO
• 平均质量: 253.3555632
• 单一同位素质量: 253.18419261
• SMILES: c1(c(c(ccc1CN(CCC(O)(C)C)C)C)F)C
• Canonical SMILES: CN(Cc1ccc(c(c1C)F)C)CCC(O)(C)C
• InChI: InChI=1S/C15H24FNO/c1-11-6-7-13(12(2)14(11)16)10-17(5)9-8-15(3,4)18/h6-7,18H,8-10H2,1-5H3
• InChIKey: UKNAPJOSGJOXFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3-fluoro-2,4-dimethylphenyl)methyl](methyl)amino}-2-methylbutan-2-ol
• IUPAC传统名: 4-{[(3-fluoro-2,4-dimethylphenyl)methyl](methyl)amino}-2-methylbutan-2-ol
• 别名: 4-[(3-fluoro-2,4-dimethylbenzyl)(methyl)amino]-2-methylbutan-2-ol

理论计算性质

JChem

• Acid pKa: 15.355157
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.04890479
• LogD (pH = 7.4): 1.7156879
• Log P: 3.1511967
• 摩尔折射率: 75.1142 cm^3
• 极化性: 28.540956 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.09
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5