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

• ChemBase编号: 762714
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)CCC)CC1)C1CCC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1
• InChI: InChI=1S/C19H26N4O/c1-2-5-17(24)22-12-9-15(10-13-22)23-18(14-6-3-7-14)21-16-8-4-11-20-19(16)23/h4,8,11,14-15H,2-3,5-7,9-10,12-13H2,1H3
• InChIKey: XVIIMALZLZEBST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-(4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)butan-1-one
• 别名: 3-(1-butyryl-4-piperidinyl)-2-cyclobutyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3784788
• LogD (pH = 7.4): 2.3791952
• Log P: 2.3792043
• 摩尔折射率: 93.052 cm^3
• 极化性: 36.7004 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -4.37
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2