2-{[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-8-methoxyquinoline

• ChemBase编号: 597697
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(Cc2nc3c(OC)cccc3cc2)CC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCC(CC1)c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C23H23FN4O/c1-29-21-4-2-3-15-5-7-18(25-22(15)21)14-28-11-9-16(10-12-28)23-26-19-8-6-17(24)13-20(19)27-23/h2-8,13,16H,9-12,14H2,1H3,(H,26,27)
• InChIKey: XHBQRUNPRFTJTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-8-methoxyquinoline
• IUPAC传统名: 2-{[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-8-methoxyquinoline
• 别名: 2-{[4-(5-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl}-8-methoxyquinoline

理论计算性质

JChem

• Acid pKa: 12.4591255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9919323
• LogD (pH = 7.4): 3.1493003
• Log P: 3.8178248
• 摩尔折射率: 109.8268 cm^3
• 极化性: 44.813522 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.03
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4