2-{imidazo[1,2-a]pyridin-3-yl}-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 444933
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n12c(CC(=O)N3CC(CCc4c(C)cccc4)CCC3)cnc1cccc2
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)Cc1cnc2n1cccc2
• InChI: InChI=1S/C23H27N3O/c1-18-7-2-3-9-20(18)12-11-19-8-6-13-25(17-19)23(27)15-21-16-24-22-10-4-5-14-26(21)22/h2-5,7,9-10,14,16,19H,6,8,11-13,15,17H2,1H3
• InChIKey: BFZUARQDLHNCON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[1,2-a]pyridin-3-yl}-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-{imidazo[1,2-a]pyridin-3-yl}-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethanone
• 别名: 3-(2-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.032344
• LogD (pH = 7.4): 3.679319
• Log P: 3.70941
• 摩尔折射率: 109.6889 cm^3
• 极化性: 41.632584 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.5
• LOG S: -5.68
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5