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

• ChemBase编号: 474362
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: n12c(ncc1CNCC1(C(=O)N(Cc3ccc(F)cc3)CCC1)O)cccc2
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCc1cnc2n1cccc2
• InChI: InChI=1S/C21H23FN4O2/c22-17-7-5-16(6-8-17)14-25-10-3-9-21(28,20(25)27)15-23-12-18-13-24-19-4-1-2-11-26(18)19/h1-2,4-8,11,13,23,28H,3,9-10,12,14-15H2
• InChIKey: OHFXDXZMLYWCNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4647198
• LogD (pH = 7.4): 0.48889163
• Log P: 1.2270769
• 摩尔折射率: 105.1344 cm^3
• 极化性: 39.901653 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: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.73
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 6