N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-3-{imidazo[1,2-a]pyridin-2-yl}-N-methylpropanamide

• ChemBase编号: 313559
• 分子式: C25H31FN4O
• 平均质量: 422.5382432
• 单一同位素质量: 422.24818985
• SMILES: n12c(nc(c1)CCC(=O)N(CC1CCN(CCc3ccc(F)cc3)CC1)C)cccc2
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CCc1nc2n(c1)cccc2)C
• InChI: InChI=1S/C25H31FN4O/c1-28(25(31)10-9-23-19-30-14-3-2-4-24(30)27-23)18-21-12-16-29(17-13-21)15-11-20-5-7-22(26)8-6-20/h2-8,14,19,21H,9-13,15-18H2,1H3
• InChIKey: AONUIEUZWSQFJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-3-{imidazo[1,2-a]pyridin-2-yl}-N-methylpropanamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-3-{imidazo[1,2-a]pyridin-2-yl}-N-methylpropanamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-3-imidazo[1,2-a]pyridin-2-yl-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.912426
• LogD (pH = 7.4): 1.4176834
• Log P: 2.999435
• 摩尔折射率: 122.8899 cm^3
• 极化性: 46.55537 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.92
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 8