1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-(3-methylphenyl)piperidine

• ChemBase ID: 629179
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c1(C(=O)N2CC(c3cc(ccc3)C)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C18H23N3O/c1-3-21-13-17(11-19-21)18(22)20-9-5-8-16(12-20)15-7-4-6-14(2)10-15/h4,6-7,10-11,13,16H,3,5,8-9,12H2,1-2H3
• InChIKey: ADCMXRSMILINLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-(3-methylphenyl)piperidine
• IUPAC Traditional name: 1-(1-ethylpyrazole-4-carbonyl)-3-(3-methylphenyl)piperidine
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-(3-methylphenyl)piperidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 100.3316 cm^3
• Polarizability: 33.412804 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9184577
• LogD (pH = 7.4): 2.9184704
• Log P: 2.9184706

供应商提供(Chembridge)

• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -5.06