3-{imidazo[1,2-a]pyridin-2-yl}-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 446496
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n12c(nc(c1)CCC(=O)NCC(N1CCCCC1)c1cnccc1)cccc2
• Canonical SMILES: O=C(NCC(c1cccnc1)N1CCCCC1)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C22H27N5O/c28-22(10-9-19-17-27-14-5-2-8-21(27)25-19)24-16-20(18-7-6-11-23-15-18)26-12-3-1-4-13-26/h2,5-8,11,14-15,17,20H,1,3-4,9-10,12-13,16H2,(H,24,28)
• InChIKey: YYPPBIYUQPPTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-imidazo[1,2-a]pyridin-2-yl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.520309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4510763
• LogD (pH = 7.4): 0.99245113
• Log P: 1.5680943
• 摩尔折射率: 110.4271 cm^3
• 极化性: 42.399757 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.84
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7