1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine

• ChemBase编号: 535129
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2c(noc2C)c2ccccc2)CC1)C1OCCC1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1)c1ccccc1
• InChI: InChI=1S/C26H27N5O3/c1-17-22(23(29-34-17)18-7-3-2-4-8-18)26(32)30-14-11-19(12-15-30)31-24-20(9-5-13-27-24)28-25(31)21-10-6-16-33-21/h2-5,7-9,13,19,21H,6,10-12,14-16H2,1H3
• InChIKey: ILLUFDDZTZASRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-{1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-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): 2.9046757
• LogD (pH = 7.4): 2.9047234
• Log P: 2.904724
• 摩尔折射率: 127.59 cm^3
• 极化性: 50.02836 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 1.74
• LOG S: -5.52
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 4