N-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 671575
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12n(c(cn1)CC(=O)NC1CN(Cc3cc(O)ccc3)CCC1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NC1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C22H26N4O2/c1-16-5-3-10-26-19(13-23-22(16)26)12-21(28)24-18-7-4-9-25(15-18)14-17-6-2-8-20(27)11-17/h2-3,5-6,8,10-11,13,18,27H,4,7,9,12,14-15H2,1H3,(H,24,28)
• InChIKey: GNTIITWENONDBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[1-(3-hydroxybenzyl)piperidin-3-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.426003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6564774
• LogD (pH = 7.4): 1.6919906
• Log P: 1.9927416
• 摩尔折射率: 110.7054 cm^3
• 极化性: 41.980827 Å^3
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.68
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 5