2-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 579475
• 分子式: C21H27NO2
• 平均质量: 325.44458
• 单一同位素质量: 325.20417911
• SMILES: N1(Cc2c(C(C1)O)cccc2)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: OC1CN(Cc2ccc(cc2)CCC(O)(C)C)Cc2c1cccc2
• InChI: InChI=1S/C21H27NO2/c1-21(2,24)12-11-16-7-9-17(10-8-16)13-22-14-18-5-3-4-6-19(18)20(23)15-22/h3-10,20,23-24H,11-15H2,1-2H3
• InChIKey: KKKYOVMHWKABOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[4-(3-hydroxy-3-methylbutyl)benzyl]-1,2,3,4-tetrahydro-4-isoquinolinol

理论计算性质

JChem

• Acid pKa: 14.033991
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9427775
• LogD (pH = 7.4): 2.7083786
• Log P: 3.42304
• 摩尔折射率: 98.9593 cm^3
• 极化性: 38.47024 Å^3
• 极化表面积: 43.7 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: 2
• Log P: 2.66
• LOG S: -2.84
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5