1-[(4,5-dimethylfuran-2-yl)methyl]-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 682323
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(Cc2oc(c(c2)C)C)CC1
• Canonical SMILES: Cc1oc(cc1C)CN1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C20H23N3O4/c1-14-12-16(27-15(14)2)13-22-9-6-20(7-10-22,19(24)25)23-8-5-17(21-23)18-4-3-11-26-18/h3-5,8,11-12H,6-7,9-10,13H2,1-2H3,(H,24,25)
• InChIKey: HUFZZAKNLHLEAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4,5-dimethylfuran-2-yl)methyl]-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(4,5-dimethylfuran-2-yl)methyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
• Synonyms: 1-[(4,5-dimethyl-2-furyl)methyl]-4-[3-(2-furyl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4356682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0075394353
• LogD (pH = 7.4): -0.018077387
• Log P: -0.0058076913
• Molar Refractivity: 110.8864 cm^3
• Polarizability: 39.155506 Å^3
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.2
• LOG S: -6.7
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 5