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

• ChemBase ID: 528851
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1(c(C2CN(C(=O)C(C)C)CCC2)[nH]nc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1cccc2c1cccc2)C(C)C
• InChI: InChI=1S/C22H25N3O/c1-15(2)22(26)25-12-6-9-17(14-25)21-20(13-23-24-21)19-11-5-8-16-7-3-4-10-18(16)19/h3-5,7-8,10-11,13,15,17H,6,9,12,14H2,1-2H3,(H,23,24)
• InChIKey: MCILGKIXFGOKMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{3-[4-(naphthalen-1-yl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 2-methyl-1-{3-[4-(naphthalen-1-yl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-isobutyryl-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): 3.7562008
• LogD (pH = 7.4): 3.7562644
• Log P: 3.7562654
• Molar Refractivity: 105.3758 cm^3
• Polarizability: 42.750847 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: 3.0
• LOG S: -5.06
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2