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

• ChemBase ID: 494009
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(3,5-dimethylisoxazol-4-yl)acetyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7376697
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6114259
• LogD (pH = 7.4): -1.955704
• Log P: -1.628802
• Molar Refractivity: 90.102 cm^3
• Polarizability: 33.847126 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.08
• LOG S: -3.1
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4