1-(4-{2-[2-(3-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 475149
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: n1(c(nc2c1nccc2)CCc1cc(OC)ccc1)C1CCN(C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCC(CC1)n1c(CCc2cccc(c2)OC)nc2c1nccc2
• InChI: InChI=1S/C23H28N4O2/c1-3-22(28)26-14-11-18(12-15-26)27-21(25-20-8-5-13-24-23(20)27)10-9-17-6-4-7-19(16-17)29-2/h4-8,13,16,18H,3,9-12,14-15H2,1-2H3
• InChIKey: OQNILCNIVNRDDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[2-(3-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 1-(4-{2-[2-(3-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)propan-1-one
• 别名: 2-[2-(3-methoxyphenyl)ethyl]-3-(1-propionyl-4-piperidinyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8305006
• LogD (pH = 7.4): 2.8314953
• Log P: 2.831508
• 摩尔折射率: 112.2369 cm^3
• 极化性: 43.940865 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -4.55
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4