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

• ChemBase ID: 787153
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)-1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-isopropyl-1,3-oxazole-4-carbonyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(5-isopropyl-1,3-oxazol-4-yl)carbonyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6478047
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.87354124
• LogD (pH = 7.4): -1.2170563
• Log P: -0.86059684
• Molar Refractivity: 89.3501 cm^3
• Polarizability: 33.72575 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: -0.47
• LOG S: -2.63
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4