2-(5-{[2-(4-fluorophenyl)piperidin-1-yl]methyl}-1,2-oxazol-3-yl)pyridine

• ChemBase编号: 686369
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: n1c(cc(o1)CN1C(c2ccc(cc2)F)CCCC1)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H20FN3O/c21-16-9-7-15(8-10-16)20-6-2-4-12-24(20)14-17-13-19(23-25-17)18-5-1-3-11-22-18/h1,3,5,7-11,13,20H,2,4,6,12,14H2
• InChIKey: NGOYLEMZDXFGAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9520926
• LogD (pH = 7.4): 3.669953
• Log P: 4.177751
• 摩尔折射率: 94.7967 cm^3
• 极化性: 37.460842 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.67
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4