1-(dimethyl-1,2-oxazole-4-carbonyl)-3-(3-fluorophenoxymethyl)piperidine

• ChemBase编号: 435841
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: c1(C(=O)N2CC(COc3cc(F)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H21FN2O3/c1-12-17(13(2)24-20-12)18(22)21-8-4-5-14(10-21)11-23-16-7-3-6-15(19)9-16/h3,6-7,9,14H,4-5,8,10-11H2,1-2H3
• InChIKey: ZLWROTFQTJEDCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2637765
• LogD (pH = 7.4): 2.2637856
• Log P: 2.2637858
• 摩尔折射率: 89.0328 cm^3
• 极化性: 32.996876 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: 1.85
• LOG S: -3.2
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4