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

• ChemBase编号: 795656
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)C(C)(C)C)CC1)C1CCC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1
• InChI: InChI=1S/C20H28N4O/c1-20(2,3)19(25)23-12-9-15(10-13-23)24-17(14-6-4-7-14)22-16-8-5-11-21-18(16)24/h5,8,11,14-15H,4,6-7,9-10,12-13H2,1-3H3
• InChIKey: KZOHCEXRVRCHMG-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)-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-(4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2,2-dimethylpropan-1-one
• 别名: 2-cyclobutyl-3-[1-(2,2-dimethylpropanoyl)-4-piperidinyl]-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): 3.03291
• LogD (pH = 7.4): 3.033627
• Log P: 3.033636
• 摩尔折射率: 97.5265 cm^3
• 极化性: 38.543087 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -4.27
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3