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

• ChemBase编号: 825680
• 分子式: C28H27FN4O2
• 平均质量: 470.5379832
• 单一同位素质量: 470.21180434
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2ccc(c3cc(F)ccc3)cc2)CC1)C1OCCC1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)C(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1
• InChI: InChI=1S/C28H27FN4O2/c29-22-5-1-4-21(18-22)19-8-10-20(11-9-19)28(34)32-15-12-23(13-16-32)33-26-24(6-2-14-30-26)31-27(33)25-7-3-17-35-25/h1-2,4-6,8-11,14,18,23,25H,3,7,12-13,15-17H2
• InChIKey: OWSPISXYJLLYAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-fluorophenyl)benzoyl]-4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-[4-(3-fluorophenyl)benzoyl]-4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-{1-[(3'-fluoro-4-biphenylyl)carbonyl]-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): 4.0974216
• LogD (pH = 7.4): 4.0974684
• Log P: 4.097469
• 摩尔折射率: 131.5867 cm^3
• 极化性: 51.917034 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -7.12
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4