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

• ChemBase ID: 481611
• Molecular Formular: C18H22N4O5
• Molecular Mass: 374.39108
• Monoisotopic Mass: 374.15901982
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H22N4O5/c23-16(24)18(22-6-3-14(19-22)15-2-1-11-27-15)4-7-20(8-5-18)17(25)21-9-12-26-13-10-21/h1-3,6,11H,4-5,7-10,12-13H2,(H,23,24)
• InChIKey: JJAHONZQQQXXCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[3-(furan-2-yl)pyrazol-1-yl]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-(morpholin-4-ylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 37.38744 Å^3
• Polar Surface Area: 101.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.303366
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8719438
• LogD (pH = 7.4): -2.6110597
• Log P: 0.34956527
• Molar Refractivity: 105.5078 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 101.04 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1
• Log P: 1.02
• LOG S: -2.8