1-(cyclopent-1-ene-1-carbonyl)-3-[4-(naphthalen-1-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 774201
• Molecular Formular: C24H25N3O
• Molecular Mass: 371.4748
• Monoisotopic Mass: 371.19976244
• SMILES: c1(c(C2CN(C(=O)C3=CCCC3)CCC2)[nH]nc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C1=CCCC1)N1CCCC(C1)c1[nH]ncc1c1cccc2c1cccc2
• InChI: InChI=1S/C24H25N3O/c28-24(18-8-1-2-9-18)27-14-6-11-19(16-27)23-22(15-25-26-23)21-13-5-10-17-7-3-4-12-20(17)21/h3-5,7-8,10,12-13,15,19H,1-2,6,9,11,14,16H2,(H,25,26)
• InChIKey: PKSRRVVYPKILAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopent-1-ene-1-carbonyl)-3-[4-(naphthalen-1-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(cyclopent-1-ene-1-carbonyl)-3-[4-(naphthalen-1-yl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(1-cyclopenten-1-ylcarbonyl)-3-[4-(1-naphthyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0319986
• LogD (pH = 7.4): 4.0320635
• Log P: 4.0320644
• Molar Refractivity: 113.6515 cm^3
• Polarizability: 45.469627 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: 4.45
• LOG S: -6.36
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3