1-(2,5-dimethylfuran-3-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 697327
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(C(=O)N2CCC(n3cncc3)(C(=O)O)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCC(CC1)(C(=O)O)n1cncc1)C
• InChI: InChI=1S/C16H19N3O4/c1-11-9-13(12(2)23-11)14(20)18-6-3-16(4-7-18,15(21)22)19-8-5-17-10-19/h5,8-10H,3-4,6-7H2,1-2H3,(H,21,22)
• InChIKey: MZJPAOJRXZOQEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylfuran-3-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,5-dimethylfuran-3-carbonyl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(2,5-dimethyl-3-furoyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7920837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4023142
• LogD (pH = 7.4): -1.1205858
• Log P: -0.37483707
• Molar Refractivity: 83.2395 cm^3
• Polarizability: 30.906988 Å^3
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.93
• LOG S: -2.31
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 3