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

• ChemBase编号: 719782
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ccn1)CCc1c(C)noc1C
• InChI: InChI=1S/C16H22N4O2/c1-11-14(12(2)22-19-11)5-6-15(21)20-9-3-4-13(10-20)16-17-7-8-18-16/h7-8,13H,3-6,9-10H2,1-2H3,(H,17,18)
• InChIKey: PLFZOOAKLMCFAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06557835
• LogD (pH = 7.4): 0.77892625
• Log P: 0.82165354
• 摩尔折射率: 83.8031 cm^3
• 极化性: 31.483105 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 0.68
• LOG S: -1.99
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4