2-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-8-methoxyquinoline

• ChemBase编号: 492209
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: n1c(N2CCN(Cc3ccc(F)cc3)CCC2)ccc2c1c(OC)ccc2
• Canonical SMILES: COc1cccc2c1nc(cc2)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O/c1-27-20-5-2-4-18-8-11-21(24-22(18)20)26-13-3-12-25(14-15-26)16-17-6-9-19(23)10-7-17/h2,4-11H,3,12-16H2,1H3
• InChIKey: QTKZTNFSMGHKMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-8-methoxyquinoline
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-8-methoxyquinoline
• 别名: 2-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-8-methoxyquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7510602
• LogD (pH = 7.4): 3.525056
• Log P: 4.449985
• 摩尔折射率: 106.9291 cm^3
• 极化性: 41.699223 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.15
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4