4-[(dimethylamino)methyl]-1-(2,6,8-trimethylquinoline-4-carbonyl)azepan-4-ol

• ChemBase编号: 512559
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N2CCC(CN(C)C)(O)CCC2)c2c(nc(c1)C)c(cc(c2)C)C
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cc(C)nc2c1cc(C)cc2C)C
• InChI: InChI=1S/C22H31N3O2/c1-15-11-16(2)20-18(12-15)19(13-17(3)23-20)21(26)25-9-6-7-22(27,8-10-25)14-24(4)5/h11-13,27H,6-10,14H2,1-5H3
• InChIKey: GZVSCSZKAGQUSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(2,6,8-trimethylquinoline-4-carbonyl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(2,6,8-trimethylquinoline-4-carbonyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(2,6,8-trimethyl-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): -0.91573167
• LogD (pH = 7.4): 0.59805435
• Log P: 2.3649414
• 摩尔折射率: 109.8026 cm^3
• 极化性: 43.076794 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: 1.69
• LOG S: -3.34
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3