4-(2-methyl-1H-imidazol-1-yl)-1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]piperidine-4-carboxylic acid

• ChemBase编号: 787153
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(C(=O)N2CCC(n3c(ncc3)C)(C(=O)O)CC2)c(ocn1)C(C)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ncoc1C(C)C)n1ccnc1C
• InChI: InChI=1S/C17H22N4O4/c1-11(2)14-13(19-10-25-14)15(22)20-7-4-17(5-8-20,16(23)24)21-9-6-18-12(21)3/h6,9-11H,4-5,7-8H2,1-3H3,(H,23,24)
• InChIKey: VFWTUOWZRWQRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-isopropyl-1,3-oxazole-4-carbonyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5-isopropyl-1,3-oxazol-4-yl)carbonyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6478047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.87354124
• LogD (pH = 7.4): -1.2170563
• Log P: -0.86059684
• 摩尔折射率: 89.3501 cm^3
• 极化性: 33.72575 Å^3
• 极化表面积: 101.46 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: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.63
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4