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

• ChemBase ID: 283729
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: c1(cn(nc1)C)CN1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C11H17N3O2/c1-13-7-9(6-12-13)8-14-4-2-10(3-5-14)11(15)16/h6-7,10H,2-5,8H2,1H3,(H,15,16)
• InChIKey: CEUZEMSHMFHESR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06805656
• PubChem SID: 180669260
• PubChem CID: 19623237

CALCULATED PROPERTIES

• Acid pKa: 3.5306747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3156176
• LogD (pH = 7.4): -2.3374126
• Log P: -2.3137195
• Molar Refractivity: 71.886 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): -2.503

Product Information

• Purity: 95%