N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase ID: 708500
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1(C(=O)CCC(C(=O)NCc2cn(nc2)Cc2ccccc2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-27-10-9-23-15-18(7-8-19(23)25)20(26)21-11-17-12-22-24(14-17)13-16-5-3-2-4-6-16/h2-6,12,14,18H,7-11,13,15H2,1H3,(H,21,26)
• InChIKey: AHWMDQAYAGPGNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3442745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7137836
• LogD (pH = 7.4): 0.7138508
• Log P: 0.71385163
• Molar Refractivity: 113.7325 cm^3
• Polarizability: 39.298126 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -3.02
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7