3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 587939
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C19H23FN2O3/c1-13-18(14(2)25-21-13)6-7-19(23)22-10-8-16(9-11-22)24-17-5-3-4-15(20)12-17/h3-5,12,16H,6-11H2,1-2H3
• InChIKey: GDPYMTUHWKXYIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-4-(3-fluorophenoxy)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1863084
• LogD (pH = 7.4): 2.1863616
• Log P: 2.1863623
• 摩尔折射率: 92.966 cm^3
• 极化性: 35.026993 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: 3.02
• LOG S: -4.3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5