4-(2-fluorophenoxy)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 832126
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCC(CC1)Oc1ccccc1F
• InChI: InChI=1S/C18H21FN2O3/c1-12(2)17-11-15(20-24-17)18(22)21-9-7-13(8-10-21)23-16-6-4-3-5-14(16)19/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: HORLIFSJXXOYIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenoxy)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 4-(2-fluorophenoxy)-1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 4-(2-fluorophenoxy)-1-[(5-isopropyl-3-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9036036
• LogD (pH = 7.4): 2.9036036
• Log P: 2.9036036
• 摩尔折射率: 88.3457 cm^3
• 极化性: 33.07578 Å^3
• 极化表面积: 55.57 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: 1.83
• LOG S: -3.19
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4