ethyl 3-[(4-fluorophenyl)methyl]-1-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)piperidine-3-carboxylate

• ChemBase编号: 786163
• 分子式: C25H28FN3O3
• 平均质量: 437.5065232
• 单一同位素质量: 437.21146999
• SMILES: C1(CN(C(=O)CCc2nc3n(c2)cccc3)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1nc2n(c1)cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H28FN3O3/c1-2-32-24(31)25(16-19-7-9-20(26)10-8-19)13-5-15-29(18-25)23(30)12-11-21-17-28-14-4-3-6-22(28)27-21/h3-4,6-10,14,17H,2,5,11-13,15-16,18H2,1H3
• InChIKey: XLVITAXRTXXTFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6256237
• LogD (pH = 7.4): 3.3376288
• Log P: 3.365001
• 摩尔折射率: 120.1958 cm^3
• 极化性: 45.89243 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.6
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6