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

• ChemBase ID: 573787
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCn1nccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCCn1cccn1
• InChI: InChI=1S/C20H26N4O3/c1-27-18-6-2-5-16(13-18)14-23-15-17(7-8-19(23)25)20(26)21-9-3-11-24-12-4-10-22-24/h2,4-6,10,12-13,17H,3,7-9,11,14-15H2,1H3,(H,21,26)
• InChIKey: IRWHNZIVIBWQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-[3-(pyrazol-1-yl)propyl]piperidine-3-carboxamide
• Synonyms: 1-(3-methoxybenzyl)-6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.296099
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7402271
• LogD (pH = 7.4): 0.74036163
• Log P: 0.74036336
• Molar Refractivity: 113.494 cm^3
• Polarizability: 39.36285 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: 1.18
• LOG S: -3.17
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7