1-(2-methoxybenzoyl)-4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine

• ChemBase编号: 664326
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2c(OC)cccc2)CC1)C1OCCC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1
• InChI: InChI=1S/C23H26N4O3/c1-29-19-8-3-2-6-17(19)23(28)26-13-10-16(11-14-26)27-21-18(7-4-12-24-21)25-22(27)20-9-5-15-30-20/h2-4,6-8,12,16,20H,5,9-11,13-15H2,1H3
• InChIKey: CEZMGTSAAPFGJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxybenzoyl)-4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-(2-methoxybenzoyl)-4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-[1-(2-methoxybenzoyl)-4-piperidinyl]-2-(tetrahydro-2-furanyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.149823
• LogD (pH = 7.4): 2.1498697
• Log P: 2.1498702
• 摩尔折射率: 112.6973 cm^3
• 极化性: 43.844658 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -4.62
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3