1-{furo[3,2-c]pyridin-4-yl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 861946
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: c1(c2c(occ2)ccn1)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccc2c1cco2)n1cncc1
• InChI: InChI=1S/C16H16N4O3/c21-15(22)16(20-9-6-17-11-20)3-7-19(8-4-16)14-12-2-10-23-13(12)1-5-18-14/h1-2,5-6,9-11H,3-4,7-8H2,(H,21,22)
• InChIKey: OWMPLMLNOYMADE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{furo[3,2-c]pyridin-4-yl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{furo[3,2-c]pyridin-4-yl}-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-furo[3,2-c]pyridin-4-yl-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0191755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16837889
• LogD (pH = 7.4): -0.31281185
• Log P: 0.26471898
• Molar Refractivity: 82.9812 cm^3
• Polarizability: 32.208378 Å^3
• Polar Surface Area: 84.39 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: 0.85
• LOG S: -1.81
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 3