2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 423119
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: c1(CC(=O)N2CC(COc3ccc(F)cc3)CCC2)c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H23FN2O3/c1-13-18(14(2)25-21-13)10-19(23)22-9-3-4-15(11-22)12-24-17-7-5-16(20)6-8-17/h5-8,15H,3-4,9-12H2,1-2H3
• InChIKey: WSUBGVMOAYDHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2439034
• LogD (pH = 7.4): 2.2439506
• Log P: 2.243951
• 摩尔折射率: 93.0842 cm^3
• 极化性: 35.026035 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.18
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5