7-[(dimethylamino)methyl]-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-6-ol

• ChemBase编号: 123957
• 分子式: C15H24N2O
• 平均质量: 248.36386
• 单一同位素质量: 248.1888634
• SMILES: c12NC(CC(c1cc(c(c2)CN(C)C)O)C)(C)C
• Canonical SMILES: CN(Cc1cc2NC(C)(C)CC(c2cc1O)C)C
• InChI: InChI=1S/C15H24N2O/c1-10-8-15(2,3)16-13-6-11(9-17(4)5)14(18)7-12(10)13/h6-7,10,16,18H,8-9H2,1-5H3
• InChIKey: DBWVOACIXQVUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(dimethylamino)methyl]-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-6-ol
• IUPAC传统名: 7-[(dimethylamino)methyl]-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-ol
• 别名: 7-((dimethylamino)methyl)-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-6-ol

登记号

• PubChem SID: 162218310
• PubChem CID: 16653166

理论计算性质

• Acid pKa: 4.832465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1811796
• LogD (pH = 7.4): 0.4068151
• Log P: 1.9116981
• 摩尔折射率: 78.2916 cm^3
• 极化性: 29.372147 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true