4-{3-[(6-hydroxy-6-methylheptan-2-yl)amino]butyl}phenol

• ChemBase编号: 858073
• 分子式: C18H31NO2
• 平均质量: 293.44424
• 单一同位素质量: 293.23547924
• SMILES: N(C(CCc1ccc(cc1)O)C)C(CCCC(O)(C)C)C
• Canonical SMILES: CC(NC(CCCC(O)(C)C)C)CCc1ccc(cc1)O
• InChI: InChI=1S/C18H31NO2/c1-14(6-5-13-18(3,4)21)19-15(2)7-8-16-9-11-17(20)12-10-16/h9-12,14-15,19-21H,5-8,13H2,1-4H3
• InChIKey: UPCQDGVAQASFSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(6-hydroxy-6-methylheptan-2-yl)amino]butyl}phenol
• IUPAC传统名: 4-{3-[(6-hydroxy-6-methylheptan-2-yl)amino]butyl}phenol
• 别名: 4-{3-[(5-hydroxy-1,5-dimethylhexyl)amino]butyl}phenol

理论计算性质

JChem

• Acid pKa: 10.115999
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5872696
• LogD (pH = 7.4): 0.90189856
• Log P: 2.950555
• 摩尔折射率: 88.9408 cm^3
• 极化性: 35.117203 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.75
• LOG S: -2.1
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 9