1-{3-[4-(naphthalen-1-yl)-1H-pyrazol-5-yl]piperidin-1-yl}butan-1-one

• ChemBase ID: 641888
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1(c(C2CN(C(=O)CCC)CCC2)[nH]nc1)c1c2c(ccc1)cccc2
• Canonical SMILES: CCCC(=O)N1CCCC(C1)c1[nH]ncc1c1cccc2c1cccc2
• InChI: InChI=1S/C22H25N3O/c1-2-7-21(26)25-13-6-10-17(15-25)22-20(14-23-24-22)19-12-5-9-16-8-3-4-11-18(16)19/h3-5,8-9,11-12,14,17H,2,6-7,10,13,15H2,1H3,(H,23,24)
• InChIKey: MPSQCFQLNOTMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(naphthalen-1-yl)-1H-pyrazol-5-yl]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: 1-{3-[4-(naphthalen-1-yl)-2H-pyrazol-3-yl]piperidin-1-yl}butan-1-one
• Synonyms: 1-butyryl-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): 3.6577833
• LogD (pH = 7.4): 3.6578467
• Log P: 3.6578476
• Molar Refractivity: 105.4023 cm^3
• Polarizability: 42.750847 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.22
• LOG S: -5.15
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2