4-[(dimethylamino)methyl]-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}azepan-4-ol

• ChemBase编号: 434527
• 分子式: C21H36N2O2
• 平均质量: 348.52274
• 单一同位素质量: 348.2776784
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H36N2O2/c1-20(2,24)12-10-18-6-8-19(9-7-18)16-23-14-5-11-21(25,13-15-23)17-22(3)4/h6-9,24-25H,5,10-17H2,1-4H3
• InChIKey: AFEGJICINCYRKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[4-(3-hydroxy-3-methylbutyl)benzyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.330352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.101476
• LogD (pH = 7.4): -1.2042602
• Log P: 2.35551
• 摩尔折射率: 106.1072 cm^3
• 极化性: 41.452095 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.18
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7