4-(2-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}ethyl)phenol

• ChemBase ID: 430335
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C22H25N3O3/c1-15-5-12-21(28-15)19-14-20(24-23-19)22(27)25-13-3-2-4-17(25)9-6-16-7-10-18(26)11-8-16/h5,7-8,10-12,14,17,26H,2-4,6,9,13H2,1H3,(H,23,24)
• InChIKey: OUQQETNGJNQRKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}ethyl)phenol
• IUPAC Traditional name: 4-(2-{1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidin-2-yl}ethyl)phenol
• Synonyms: 4-[2-(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-2-piperidinyl)ethyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.604771
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.852243
• LogD (pH = 7.4): 3.826711
• Log P: 3.852578
• Molar Refractivity: 108.5612 cm^3
• Polarizability: 41.926353 Å^3
• Polar Surface Area: 82.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.79
• LOG S: -3.77
• Polar Surface Area: 82.36 Å^2
• Rotatable Bonds: 5