1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-3-(3-methylphenoxymethyl)piperidine

• ChemBase编号: 856775
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(C(=O)N2CC(COc3cc(ccc3)C)CCC2)cn2c(nc(c2)C)cc1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C22H25N3O2/c1-16-5-3-7-20(11-16)27-15-18-6-4-10-24(13-18)22(26)19-8-9-21-23-17(2)12-25(21)14-19/h3,5,7-9,11-12,14,18H,4,6,10,13,15H2,1-2H3
• InChIKey: JJGDUBNBSMTOMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-3-(3-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-3-(3-methylphenoxymethyl)piperidine
• 别名: 2-methyl-6-({3-[(3-methylphenoxy)methyl]piperidin-1-yl}carbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.206036
• LogD (pH = 7.4): 2.8360548
• Log P: 2.856702
• 摩尔折射率: 107.1443 cm^3
• 极化性: 40.24151 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.47
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4