1-(furan-3-ylmethyl)-4-[4-(naphthalen-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 698767
• Molecular Formular: C23H23N3O
• Molecular Mass: 357.44822
• Monoisotopic Mass: 357.18411237
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cocc2)CC1)c1cc2c(cc1)cccc2
• Canonical SMILES: n1cc(c([nH]1)C1CCN(CC1)Cc1cocc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H23N3O/c1-2-4-20-13-21(6-5-18(20)3-1)22-14-24-25-23(22)19-7-10-26(11-8-19)15-17-9-12-27-16-17/h1-6,9,12-14,16,19H,7-8,10-11,15H2,(H,24,25)
• InChIKey: GSQSICZZFFJMHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-ylmethyl)-4-[4-(naphthalen-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(furan-3-ylmethyl)-4-[4-(naphthalen-2-yl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(3-furylmethyl)-4-[4-(2-naphthyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.428515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.161765
• LogD (pH = 7.4): 2.8951013
• Log P: 4.1090107
• Molar Refractivity: 109.128 cm^3
• Polarizability: 43.934635 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.38
• LOG S: -5.05
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4