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

• ChemBase编号: 848879
• 分子式: C21H19ClFN3O3
• 平均质量: 415.8452632
• 单一同位素质量: 415.10989738
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)noc(c1)COc1cc(Cl)cnc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C21H19ClFN3O3/c22-15-9-17(12-24-11-15)28-13-18-10-19(25-29-18)21(27)26-8-2-1-3-20(26)14-4-6-16(23)7-5-14/h4-7,9-12,20H,1-3,8,13H2
• InChIKey: QBLBMWCHZAVDNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6711226
• LogD (pH = 7.4): 3.6721048
• Log P: 3.6721175
• 摩尔折射率: 106.2422 cm^3
• 极化性: 40.08723 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: 4.06
• LOG S: -5.39
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5