N-methyl-1-[2-(1H-pyrazol-1-yl)ethyl]piperidin-4-amine

• ChemBase ID: 271352
• Molecular Formular: C11H20N4
• Molecular Mass: 208.3033
• Monoisotopic Mass: 208.16879666
• SMILES: n1(nccc1)CCN1CCC(CC1)NC
• Canonical SMILES: CNC1CCN(CC1)CCn1cccn1
• InChI: InChI=1S/C11H20N4/c1-12-11-3-7-14(8-4-11)9-10-15-6-2-5-13-15/h2,5-6,11-12H,3-4,7-10H2,1H3
• InChIKey: XHHOYTGSLPBUOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-[2-(1H-pyrazol-1-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: N-methyl-1-[2-(pyrazol-1-yl)ethyl]piperidin-4-amine
• Synonyms: N-methyl-1-[2-(1H-pyrazol-1-yl)ethyl]piperidin-4-amine

Database IDs

• MDL Number: MFCD14678766
• PubChem SID: 164327262
• PubChem CID: 50989058

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.835893
• LogD (pH = 7.4): -3.050006
• Log P: 0.063508585
• Molar Refractivity: 73.1369 cm^3
• Polarizability: 24.114016 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.458

Product Information

• Purity: 95%