1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-{imidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 733395
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: n12c(CC(=O)N3CC(CCc4c(F)cccc4F)CCC3)cnc1cccc2
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)Cc1cnc2n1cccc2
• InChI: InChI=1S/C22H23F2N3O/c23-19-6-3-7-20(24)18(19)10-9-16-5-4-11-26(15-16)22(28)13-17-14-25-21-8-1-2-12-27(17)21/h1-3,6-8,12,14,16H,4-5,9-11,13,15H2
• InChIKey: UZHXYXBFDVXELZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-{imidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-{imidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 3-(2-{3-[2-(2,6-difluorophenyl)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): 2.8043268
• LogD (pH = 7.4): 3.4513013
• Log P: 3.4813924
• 摩尔折射率: 105.0805 cm^3
• 极化性: 39.19528 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: 4.18
• LOG S: -5.57
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5