1-(4-{[3-(5-methyl-1H-pyrazol-4-yl)propyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase ID: 243747
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: N1(C(=O)C)CCC(CC1)NCCCc1c([nH]nc1)C
• Canonical SMILES: CC(=O)N1CCC(CC1)NCCCc1cn[nH]c1C
• InChI: InChI=1S/C14H24N4O/c1-11-13(10-16-17-11)4-3-7-15-14-5-8-18(9-6-14)12(2)19/h10,14-15H,3-9H2,1-2H3,(H,16,17)
• InChIKey: PFNOLSCRYPCZMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(5-methyl-1H-pyrazol-4-yl)propyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[3-(3-methyl-2H-pyrazol-4-yl)propyl]amino}piperidin-1-yl)ethanone
• Synonyms: 1-(4-{[3-(5-methyl-1H-pyrazol-4-yl)propyl]amino}piperidin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD15485775
• PubChem SID: 164299657
• PubChem CID: 60762787

CALCULATED PROPERTIES

• Acid pKa: 15.681582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2075517
• LogD (pH = 7.4): -2.6974876
• Log P: 0.022270296
• Molar Refractivity: 77.2214 cm^3
• Polarizability: 29.243404 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.296

Product Information

• Purity: 95%