2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide

• ChemBase编号: 381972
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c12n(c(cn1)CC(=O)NCCN1CC(c3ccccc3)CCC1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-18-7-5-13-27-21(16-25-23(18)27)15-22(28)24-11-14-26-12-6-10-20(17-26)19-8-3-2-4-9-19/h2-5,7-9,13,16,20H,6,10-12,14-15,17H2,1H3,(H,24,28)
• InChIKey: YVIMFLKOHWMNOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.778199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9956249
• LogD (pH = 7.4): 1.4444053
• Log P: 2.615241
• 摩尔折射率: 113.6093 cm^3
• 极化性: 43.15491 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.33
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6