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

• ChemBase编号: 774523
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: n12c(ncc1CNCC1(C(=O)N(CCCc3ccccc3)CCC1)O)cccc2
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cnc2n1cccc2)CCCc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c28-22-23(29,18-24-16-20-17-25-21-11-4-5-15-27(20)21)12-7-14-26(22)13-6-10-19-8-2-1-3-9-19/h1-5,8-9,11,15,17,24,29H,6-7,10,12-14,16,18H2
• InChIKey: KGISHVXDOOUQTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.87419915
• LogD (pH = 7.4): 1.0794128
• Log P: 1.8176049
• 摩尔折射率: 114.274 cm^3
• 极化性: 43.91895 Å^3
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -4.09
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 8