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

• ChemBase编号: 751941
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)CCC=C)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)CCC=C)nccc2
• InChI: InChI=1S/C19H26N4O/c1-3-5-9-18(24)22-13-10-15(11-14-22)23-17(7-4-2)21-16-8-6-12-20-19(16)23/h3,6,8,12,15H,1,4-5,7,9-11,13-14H2,2H3
• InChIKey: FNWWBCHLBCDIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)pent-4-en-1-one
• IUPAC传统名: 1-(4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)pent-4-en-1-one
• 别名: 3-[1-(4-pentenoyl)-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): 2.439529
• LogD (pH = 7.4): 2.440512
• Log P: 2.4405246
• 摩尔折射率: 94.9248 cm^3
• 极化性: 37.191826 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -4.08
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4