1-(dimethyl-1,3-oxazole-4-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 651933
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)nc(oc1C)C
• Canonical SMILES: Cc1oc(c(n1)C(=O)N1CCCC(C1)C(=O)c1nccn1C)C
• InChI: InChI=1S/C16H20N4O3/c1-10-13(18-11(2)23-10)16(22)20-7-4-5-12(9-20)14(21)15-17-6-8-19(15)3/h6,8,12H,4-5,7,9H2,1-3H3
• InChIKey: ICXQINQLQAWEDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-oxazole-4-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-(dimethyl-1,3-oxazole-4-carbonyl)-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: {1-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.689074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37142295
• LogD (pH = 7.4): 0.38740572
• Log P: 0.3876141
• 摩尔折射率: 84.2313 cm^3
• 极化性: 31.318342 Å^3
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.54
• LOG S: -1.5
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3