4-(4-{[4-(dimethylamino)azepan-1-yl]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 685518
• 分子式: C20H34N2O
• 平均质量: 318.49676
• 单一同位素质量: 318.26711372
• SMILES: N1(CCC(N(C)C)CCC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CN(C1CCCN(CC1)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H34N2O/c1-20(2,23)13-11-17-7-9-18(10-8-17)16-22-14-5-6-19(12-15-22)21(3)4/h7-10,19,23H,5-6,11-16H2,1-4H3
• InChIKey: OXBNYMVRSXFGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[4-(dimethylamino)azepan-1-yl]methyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(4-{[4-(dimethylamino)azepan-1-yl]methyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-(4-{[4-(dimethylamino)-1-azepanyl]methyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6537251
• LogD (pH = 7.4): -0.27724028
• Log P: 3.121843
• 摩尔折射率: 99.9253 cm^3
• 极化性: 39.017757 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.83
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6