4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-(oxolane-2-carbonyl)piperidine

• ChemBase编号: 563318
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)C2OCCC2)CC1)C1CCC1
• Canonical SMILES: O=C(C1CCCO1)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1
• InChI: InChI=1S/C20H26N4O2/c25-20(17-7-3-13-26-17)23-11-8-15(9-12-23)24-18(14-4-1-5-14)22-16-6-2-10-21-19(16)24/h2,6,10,14-15,17H,1,3-5,7-9,11-13H2
• InChIKey: SFOXKFYVNOENIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-(oxolane-2-carbonyl)piperidine
• IUPAC传统名: 4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}-1-(oxolane-2-carbonyl)piperidine
• 别名: 2-cyclobutyl-3-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 19.952251
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6770066
• LogD (pH = 7.4): 1.6777228
• Log P: 1.677732
• 摩尔折射率: 97.5638 cm^3
• 极化性: 38.508835 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.38
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3