1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]methyl}piperidin-2-one

• ChemBase编号: 343005
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: n12c(nc(c1)CNCC1(C(=O)N(Cc3ccc(F)cc3)CCC1)O)ccc(c2)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C22H25FN4O2/c1-16-3-8-20-25-19(14-27(20)12-16)11-24-15-22(29)9-2-10-26(21(22)28)13-17-4-6-18(23)7-5-17/h3-8,12,14,24,29H,2,9-11,13,15H2,1H3
• InChIKey: JZQVJCLQFVWUJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23680694
• LogD (pH = 7.4): 1.4321378
• Log P: 1.9019691
• 摩尔折射率: 109.7759 cm^3
• 极化性: 41.661697 Å^3
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.77
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 6