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

• ChemBase ID: 624272
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(cc3)cccc4)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H23N3O2/c1-2-25-15-20(13-23-25)22(27)24-11-5-8-19(14-24)21(26)18-10-9-16-6-3-4-7-17(16)12-18/h3-4,6-7,9-10,12-13,15,19H,2,5,8,11,14H2,1H3
• InChIKey: ZTJZHIWSSAIWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.314068
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0286274
• LogD (pH = 7.4): 3.02864
• Log P: 3.0286403
• Molar Refractivity: 117.077 cm^3
• Polarizability: 41.056335 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -4.89
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3