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

• ChemBase编号: 494356
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C20H26N2O4/c1-14-19(15(2)26-21-14)8-9-20(23)22-12-10-18(11-13-22)25-17-6-4-16(24-3)5-7-17/h4-7,18H,8-13H2,1-3H3
• InChIKey: DLYASZGLAALVRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8859351
• LogD (pH = 7.4): 1.8859885
• Log P: 1.8859891
• 摩尔折射率: 99.2128 cm^3
• 极化性: 37.854275 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.28
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6