3-(3-methoxypropyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine

• ChemBase ID: 560932
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C19H25N3O2/c1-24-13-3-5-15-4-2-12-22(14-15)19(23)17-8-6-16(7-9-17)18-10-11-20-21-18/h6-11,15H,2-5,12-14H2,1H3,(H,20,21)
• InChIKey: VLLCTNYCGWJYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-(3-methoxypropyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine
• Synonyms: 3-(3-methoxypropyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9192734
• LogD (pH = 7.4): 2.9194202
• Log P: 2.9194221
• Molar Refractivity: 95.8769 cm^3
• Polarizability: 37.45835 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -2.89
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6