N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 852872
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n12c(c(nc1ccc(c2)C)C)C(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: Cc1ccc2n(c1)c(C(=O)NCC1CCCN(C1)Cc1ccco1)c(n2)C
• InChI: InChI=1S/C21H26N4O2/c1-15-7-8-19-23-16(2)20(25(19)12-15)21(26)22-11-17-5-3-9-24(13-17)14-18-6-4-10-27-18/h4,6-8,10,12,17H,3,5,9,11,13-14H2,1-2H3,(H,22,26)
• InChIKey: HIFOIWGIOVVLBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.012331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1981856
• LogD (pH = 7.4): 0.67262596
• Log P: 1.7123418
• 摩尔折射率: 106.5955 cm^3
• 极化性: 39.80065 Å^3
• 极化表面积: 62.78 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.22
• 极化表面积: 62.78 Å^2