4-[(dimethylamino)methyl]-1-(2,7,8-trimethylquinoline-4-carbonyl)azepan-4-ol

• ChemBase编号: 728918
• 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(c(cc2)C)C
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cc(C)nc2c1ccc(c2C)C)C
• InChI: InChI=1S/C22H31N3O2/c1-15-7-8-18-19(13-16(2)23-20(18)17(15)3)21(26)25-11-6-9-22(27,10-12-25)14-24(4)5/h7-8,13,27H,6,9-12,14H2,1-5H3
• InChIKey: AWMYWHJHMVUCED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(2,7,8-trimethylquinoline-4-carbonyl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(2,7,8-trimethylquinoline-4-carbonyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(2,7,8-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): -0.91990024
• LogD (pH = 7.4): 0.598001
• Log P: 2.3649414
• 摩尔折射率: 109.8026 cm^3
• 极化性: 43.07659 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