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

• ChemBase编号: 745799
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CCc1c(C)noc1C
• InChI: InChI=1S/C17H24N4O2/c1-12-15(13(2)23-19-12)4-5-16(22)21-9-6-14(7-10-21)17-18-8-11-20(17)3/h8,11,14H,4-7,9-10H2,1-3H3
• InChIKey: PFFXFERRNBUASY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19347799
• LogD (pH = 7.4): 0.856788
• Log P: 0.8894221
• 摩尔折射率: 88.8538 cm^3
• 极化性: 33.239277 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 0.88
• LOG S: -2.26
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4