5-({3-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-2-methylpyridine

• ChemBase编号: 559632
• 分子式: C22H22FN3O3
• 平均质量: 395.4267832
• 单一同位素质量: 395.1645198
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C22H22FN3O3/c1-15-5-10-18(13-24-15)28-14-19-12-20(25-29-19)22(27)26-11-3-2-4-21(26)16-6-8-17(23)9-7-16/h5-10,12-13,21H,2-4,11,14H2,1H3
• InChIKey: WAJCPUXFFGGRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-2-methylpyridine
• IUPAC传统名: 5-({3-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-2-methylpyridine
• 别名: 5-[(3-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}-5-isoxazolyl)methoxy]-2-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9907308
• LogD (pH = 7.4): 3.196006
• Log P: 3.1994429
• 摩尔折射率: 106.0289 cm^3
• 极化性: 39.90369 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: 3.81
• LOG S: -5.63
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5