4-[({[4-(dimethylamino)phenyl]methyl}amino)methyl]-2,2-dimethyloxan-4-ol

• ChemBase编号: 187013
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: C1(CC(CCO1)(O)CNCc1ccc(N(C)C)cc1)(C)C
• Canonical SMILES: CN(c1ccc(cc1)CNCC1(O)CCOC(C1)(C)C)C
• InChI: InChI=1S/C17H28N2O2/c1-16(2)12-17(20,9-10-21-16)13-18-11-14-5-7-15(8-6-14)19(3)4/h5-8,18,20H,9-13H2,1-4H3
• InChIKey: DBTRIZJVKLKCRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[4-(dimethylamino)phenyl]methyl}amino)methyl]-2,2-dimethyloxan-4-ol
• IUPAC传统名: 4-[({[4-(dimethylamino)phenyl]methyl}amino)methyl]-2,2-dimethyloxan-4-ol

登记号

• PubChem SID: 164242923
• PubChem CID: 2902360

理论计算性质

• Acid pKa: 14.253728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7014045
• LogD (pH = 7.4): -0.6749594
• Log P: 1.531643
• 摩尔折射率: 87.449 cm^3
• 极化性: 33.833767 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds