N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase ID: 400906
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)CCC(C(=O)NCc2cn(nc2)C)C1)CCCc1ccccc1
• Canonical SMILES: Cn1ncc(c1)CNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-23-14-17(13-22-23)12-21-20(26)18-9-10-19(25)24(15-18)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,13-14,18H,5,8-12,15H2,1H3,(H,21,26)
• InChIKey: KQTROZHLYSTUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• Synonyms: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.321392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4939762
• LogD (pH = 7.4): 1.494056
• Log P: 1.494057
• Molar Refractivity: 112.045 cm^3
• Polarizability: 38.593414 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -3.86
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7