1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 283743
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: c1(cn(nc1)C)CN1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C11H17N3O2/c1-13-6-9(5-12-13)7-14-4-2-3-10(8-14)11(15)16/h5-6,10H,2-4,7-8H2,1H3,(H,15,16)
• InChIKey: JJHDTCVJUXVQDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
• Synonyms: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD06805664
• PubChem SID: 180669274
• PubChem CID: 19623245

CALCULATED PROPERTIES

• Acid pKa: 3.3339002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1579912
• LogD (pH = 7.4): -2.172748
• Log P: -2.1567981
• Molar Refractivity: 71.732 cm^3
• Polarizability: 23.119967 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.802

Product Information

• Purity: 95%