1-ethyl-N-[4-(1H-pyrazol-3-yl)phenyl]piperidin-4-amine

• ChemBase ID: 270541
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: n1c(cc[nH]1)c1ccc(NC2CCN(CC2)CC)cc1
• Canonical SMILES: CCN1CCC(CC1)Nc1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C16H22N4/c1-2-20-11-8-15(9-12-20)18-14-5-3-13(4-6-14)16-7-10-17-19-16/h3-7,10,15,18H,2,8-9,11-12H2,1H3,(H,17,19)
• InChIKey: GIIYLCYLSFAOKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[4-(1H-pyrazol-3-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: 1-ethyl-N-[4-(1H-pyrazol-3-yl)phenyl]piperidin-4-amine
• Synonyms: 1-ethyl-N-[4-(1H-pyrazol-3-yl)phenyl]piperidin-4-amine

Database IDs

• MDL Number: MFCD12597076
• PubChem SID: 164326451
• PubChem CID: 43733282

CALCULATED PROPERTIES

• Acid pKa: 14.941439
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0946888
• LogD (pH = 7.4): 0.43409604
• Log P: 2.1668978
• Molar Refractivity: 84.9031 cm^3
• Polarizability: 32.96524 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.609

Product Information

• Purity: 95%