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

• ChemBase编号: 853626
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C17H28N2O4/c1-13-15(14(2)23-18-13)5-6-16(21)19-9-4-7-17(11-19,12-20)8-10-22-3/h20H,4-12H2,1-3H3
• InChIKey: DUMLLXXJDIQLAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35498014
• LogD (pH = 7.4): 0.3550337
• Log P: 0.35503438
• 摩尔折射率: 88.8327 cm^3
• 极化性: 33.770782 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.04
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7