8-({3-[2-(3-fluorophenyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline

• ChemBase编号: 465641
• 分子式: C25H22FN3O3
• 平均质量: 431.4588832
• 单一同位素质量: 431.1645198
• SMILES: c1(C(=O)N2C(c3cc(F)ccc3)CCCC2)noc(c1)COc1c2ncccc2ccc1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C25H22FN3O3/c26-19-9-3-7-18(14-19)22-10-1-2-13-29(22)25(30)21-15-20(32-28-21)16-31-23-11-4-6-17-8-5-12-27-24(17)23/h3-9,11-12,14-15,22H,1-2,10,13,16H2
• InChIKey: ZXQIVTQJNVNUPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({3-[2-(3-fluorophenyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• IUPAC传统名: 8-({3-[2-(3-fluorophenyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• 别名: 8-[(3-{[2-(3-fluorophenyl)-1-piperidinyl]carbonyl}-5-isoxazolyl)methoxy]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.442468
• LogD (pH = 7.4): 4.443388
• Log P: 4.4434
• 摩尔折射率: 117.5156 cm^3
• 极化性: 45.602608 Å^3
• 极化表面积: 68.46 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: 4.57
• LOG S: -6.2
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5