2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-8-fluoroquinolin-4-ol

• ChemBase编号: 680637
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCN(C2CCCCC2)CCC1
• Canonical SMILES: Oc1cc(CN2CCCN(CC2)C2CCCCC2)nc2c1cccc2F
• InChI: InChI=1S/C21H28FN3O/c22-19-9-4-8-18-20(26)14-16(23-21(18)19)15-24-10-5-11-25(13-12-24)17-6-2-1-3-7-17/h4,8-9,14,17H,1-3,5-7,10-13,15H2,(H,23,26)
• InChIKey: FPKQPLGALHSCID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-8-fluoroquinolin-4-ol
• IUPAC传统名: 2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-8-fluoroquinolin-4-ol
• 别名: 2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-8-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.657627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23711243
• LogD (pH = 7.4): 1.1630006
• Log P: 3.103185
• 摩尔折射率: 102.1268 cm^3
• 极化性: 40.899338 Å^3
• 极化表面积: 39.6 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: 4.07
• LOG S: -4.27
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3