1-[1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase编号: 323950
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: n12c(nc(c1)CN1CCC(CC1)(C(=O)C)c1ccccc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C22H25N3O/c1-17-8-9-21-23-20(16-25(21)14-17)15-24-12-10-22(11-13-24,18(2)26)19-6-4-3-5-7-19/h3-9,14,16H,10-13,15H2,1-2H3
• InChIKey: KUPBRVBNNRNYIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-{1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.609564
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5422771
• LogD (pH = 7.4): 3.0917468
• Log P: 3.3883939
• 摩尔折射率: 105.5271 cm^3
• 极化性: 40.260345 Å^3
• 极化表面积: 37.61 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: 2.81
• LOG S: -3.12
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4