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

• ChemBase编号: 765238
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)CCc2ccccc2)CC1)C1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O2/c29-22(11-10-18-6-2-1-3-7-18)27-15-12-19(13-16-27)28-23-20(8-4-14-25-23)26-24(28)21-9-5-17-30-21/h1-4,6-8,14,19,21H,5,9-13,15-17H2
• InChIKey: PMDUITMFIAGBJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-3-phenylpropan-1-one
• 别名: 3-[1-(3-phenylpropanoyl)-4-piperidinyl]-2-(tetrahydro-2-furanyl)-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): 2.7322283
• LogD (pH = 7.4): 2.732275
• Log P: 2.7322755
• 摩尔折射率: 114.8865 cm^3
• 极化性: 45.224644 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -4.94
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5