4-[(dimethylamino)methyl]-1-(2,6-dimethylquinoline-4-carbonyl)azepan-4-ol

• ChemBase编号: 733021
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N2CCC(CN(C)C)(O)CCC2)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cc(C)nc2c1cc(C)cc2)C
• InChI: InChI=1S/C21H29N3O2/c1-15-6-7-19-17(12-15)18(13-16(2)22-19)20(25)24-10-5-8-21(26,9-11-24)14-23(3)4/h6-7,12-13,26H,5,8-11,14H2,1-4H3
• InChIKey: OARUYHFQUHIZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(2,6-dimethylquinoline-4-carbonyl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(2,6-dimethylquinoline-4-carbonyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(2,6-dimethyl-4-quinolinyl)carbonyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.429202
• LogD (pH = 7.4): 0.08463234
• Log P: 1.85152
• 摩尔折射率: 104.7614 cm^3
• 极化性: 41.310696 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.84
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3