1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 494009
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)Cc2c(onc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1C)Cc1c(C)noc1C
• InChI: InChI=1S/C17H22N4O4/c1-11-14(12(2)25-19-11)10-15(22)20-7-4-17(5-8-20,16(23)24)21-9-6-18-13(21)3/h6,9H,4-5,7-8,10H2,1-3H3,(H,23,24)
• InChIKey: LZKMURGSRZNYNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7376697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6114259
• LogD (pH = 7.4): -1.955704
• Log P: -1.628802
• 摩尔折射率: 90.102 cm^3
• 极化性: 33.847126 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: 0.08
• LOG S: -3.1
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4