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

• ChemBase编号: 846349
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c2n(cc1CNCC1(C(=O)N(CCc3ccccc3)CCC1)O)cccc2
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1nc2n(c1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-21-22(28,11-6-13-25(21)14-10-18-7-2-1-3-8-18)17-23-15-19-16-26-12-5-4-9-20(26)24-19/h1-5,7-9,12,16,23,28H,6,10-11,13-15,17H2
• InChIKey: GHMVAUPGUCFFLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6076052
• LogD (pH = 7.4): 1.0684183
• Log P: 1.5345069
• 摩尔折射率: 109.2733 cm^3
• 极化性: 42.07649 Å^3
• 极化表面积: 69.87 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.62
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 7