1-cyclobutanecarbonyl-3-[4-(naphthalen-1-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 821736
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: c1(c(C2CN(C(=O)C3CCC3)CCC2)[nH]nc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1cccc2c1cccc2)C1CCC1
• InChI: InChI=1S/C23H25N3O/c27-23(17-8-3-9-17)26-13-5-10-18(15-26)22-21(14-24-25-22)20-12-4-7-16-6-1-2-11-19(16)20/h1-2,4,6-7,11-12,14,17-18H,3,5,8-10,13,15H2,(H,24,25)
• InChIKey: UTFNKSRJGMEAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7370434
• LogD (pH = 7.4): 3.737107
• Log P: 3.7371082
• Molar Refractivity: 108.1746 cm^3
• Polarizability: 43.8537 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.08
• LOG S: -5.35
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3