1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-{imidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 494197
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: n12c(CC(=O)N3CC(CCc4ccc(F)cc4)CCC3)cnc1cccc2
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)Cc1cnc2n1cccc2
• InChI: InChI=1S/C22H24FN3O/c23-19-10-8-17(9-11-19)6-7-18-4-3-12-25(16-18)22(27)14-20-15-24-21-5-1-2-13-26(20)21/h1-2,5,8-11,13,15,18H,3-4,6-7,12,14,16H2
• InChIKey: QHCFTUUGDNIYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-{imidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-{imidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 3-(2-{3-[2-(4-fluorophenyl)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): 2.6616247
• LogD (pH = 7.4): 3.3085995
• Log P: 3.3386905
• 摩尔折射率: 104.8641 cm^3
• 极化性: 39.50501 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: 4.09
• LOG S: -5.36
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5