1-[3-(furan-2-yl)propanoyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 375443
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(C(=O)CCc2occc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C)CCc1ccco1
• InChI: InChI=1S/C19H25N3O4/c1-14(2)16-7-10-22(20-16)19(18(24)25)8-11-21(12-9-19)17(23)6-5-15-4-3-13-26-15/h3-4,7,10,13-14H,5-6,8-9,11-12H2,1-2H3,(H,24,25)
• InChIKey: PVFJBPKEBMXHTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(furan-2-yl)propanoyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(furan-2-yl)propanoyl]-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[3-(2-furyl)propanoyl]-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.250766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6335166
• LogD (pH = 7.4): -1.0896355
• Log P: 1.7660972
• Molar Refractivity: 106.4688 cm^3
• Polarizability: 36.658936 Å^3
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -4.04
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 6