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

• ChemBase编号: 446623
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2oc(cc2)COC)CC1)C1CCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1
• InChI: InChI=1S/C22H26N4O3/c1-28-14-17-7-8-19(29-17)22(27)25-12-9-16(10-13-25)26-20(15-4-2-5-15)24-18-6-3-11-23-21(18)26/h3,6-8,11,15-16H,2,4-5,9-10,12-14H2,1H3
• InChIKey: FQTUIHDUVUFVEB-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-[5-(methoxymethyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine
• 别名: 2-cyclobutyl-3-{1-[5-(methoxymethyl)-2-furoyl]-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): 1.9435734
• LogD (pH = 7.4): 1.9442896
• Log P: 1.9442987
• 摩尔折射率: 108.3301 cm^3
• 极化性: 41.808727 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -5.27
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4