3-{imidazo[1,2-a]pyridin-2-yl}-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)propanamide

• ChemBase编号: 820773
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n12c(nc(c1)CCC(=O)NCC1CCN(Cc3oc(cc3)C)CC1)cccc2
• Canonical SMILES: O=C(CCc1nc2n(c1)cccc2)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H28N4O2/c1-17-5-7-20(28-17)16-25-12-9-18(10-13-25)14-23-22(27)8-6-19-15-26-11-3-2-4-21(26)24-19/h2-5,7,11,15,18H,6,8-10,12-14,16H2,1H3,(H,23,27)
• InChIKey: XFVGYKXNFGDOSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)propanamide
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)propanamide
• 别名: 3-imidazo[1,2-a]pyridin-2-yl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.364905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0272148
• LogD (pH = 7.4): 0.43241167
• Log P: 1.6042037
• 摩尔折射率: 110.5624 cm^3
• 极化性: 41.92683 Å^3
• 极化表面积: 62.78 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: 1
• Log P: 2.12
• LOG S: -3.78
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 7