3-(naphthalene-2-carbonyl)-1-(1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 661300
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: N1(C(=O)c2c[nH]nc2)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)C1CCCN(C1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C20H19N3O2/c24-19(16-8-7-14-4-1-2-5-15(14)10-16)17-6-3-9-23(13-17)20(25)18-11-21-22-12-18/h1-2,4-5,7-8,10-12,17H,3,6,9,13H2,(H,21,22)
• InChIKey: LHQVTFCNFYBQMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalene-2-carbonyl)-1-(1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-(naphthalene-2-carbonyl)-1-(1H-pyrazole-4-carbonyl)piperidine
• Synonyms: 2-naphthyl[1-(1H-pyrazol-4-ylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9720545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5481226
• LogD (pH = 7.4): 2.5470028
• Log P: 2.5481563
• Molar Refractivity: 97.1124 cm^3
• Polarizability: 37.45014 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.18
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3