3-(1-methyl-1H-imidazole-2-carbonyl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 450449
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H22N4O3/c1-11(2)14-9-13(19-24-14)17(23)21-7-4-5-12(10-21)15(22)16-18-6-8-20(16)3/h6,8-9,11-12H,4-5,7,10H2,1-3H3
• InChIKey: DGQMNDYGHZBAGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6890745
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5585076
• LogD (pH = 7.4): 1.5744902
• Log P: 1.5746986
• 摩尔折射率: 89.5188 cm^3
• 极化性: 33.222477 Å^3
• 极化表面积: 81.23 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: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.6
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4