1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-[4-(dimethylamino)phenyl]ethan-1-one

• ChemBase编号: 713451
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)Cc1ccc(N(C)C)cc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)Cc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C19H31N3O2/c1-20(2)15-19(24)10-5-12-22(13-11-19)18(23)14-16-6-8-17(9-7-16)21(3)4/h6-9,24H,5,10-15H2,1-4H3
• InChIKey: QWAYTFOVSUQXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-[4-(dimethylamino)phenyl]ethan-1-one
• IUPAC传统名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-[4-(dimethylamino)phenyl]ethanone
• 别名: 4-[(dimethylamino)methyl]-1-{[4-(dimethylamino)phenyl]acetyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2326052
• LogD (pH = 7.4): -0.63086385
• Log P: 1.137283
• 摩尔折射率: 99.6874 cm^3
• 极化性: 38.03135 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 1.29
• LOG S: -2.73
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5