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

• ChemBase编号: 766662
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)C(C)C)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)C(C)C)nccc2
• InChI: InChI=1S/C18H26N4O/c1-4-6-16-20-15-7-5-10-19-17(15)22(16)14-8-11-21(12-9-14)18(23)13(2)3/h5,7,10,13-14H,4,6,8-9,11-12H2,1-3H3
• InChIKey: TUNKUARVKWRESA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-(4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)propan-1-one
• 别名: 3-(1-isobutyryl-4-piperidinyl)-2-propyl-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): 2.3973658
• LogD (pH = 7.4): 2.398349
• Log P: 2.3983614
• 摩尔折射率: 90.2532 cm^3
• 极化性: 35.58836 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: 1.29
• LOG S: -3.74
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 1