2-[({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)[(4-fluorophenyl)methyl]amino]butan-1-ol

• ChemBase编号: 416278
• 分子式: C20H23ClFN3O
• 平均质量: 375.8675232
• 单一同位素质量: 375.15136827
• SMILES: n12c(c(nc1ccc(c2)Cl)C)CN(Cc1ccc(F)cc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1c(C)nc2n1cc(Cl)cc2)Cc1ccc(cc1)F)CO
• InChI: InChI=1S/C20H23ClFN3O/c1-3-18(13-26)24(10-15-4-7-17(22)8-5-15)12-19-14(2)23-20-9-6-16(21)11-25(19)20/h4-9,11,18,26H,3,10,12-13H2,1-2H3
• InChIKey: UJQVBCVGQUTGQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)[(4-fluorophenyl)methyl]amino]butan-1-ol
• IUPAC传统名: 2-[({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)[(4-fluorophenyl)methyl]amino]butan-1-ol
• 别名: 2-[[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl](4-fluorobenzyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67809415
• LogD (pH = 7.4): 2.6065373
• Log P: 3.4725325
• 摩尔折射率: 103.817 cm^3
• 极化性: 39.37006 Å^3
• 极化表面积: 40.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -4.49
• 极化表面积: 40.77 Å^2
• 可自由旋转的化学键: 7