1-(3-methylpyridin-4-yl)piperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 285310
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: N1(c2c(cncc2)C)CCC(C(=O)O)CC1.Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccncc1C.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c1-9-8-13-5-2-11(9)14-6-3-10(4-7-14)12(15)16;/h2,5,8,10H,3-4,6-7H2,1H3,(H,15,16);1H
• InChIKey: UAJAXEVKDMKGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-4-yl)piperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(3-methylpyridin-4-yl)piperidine-4-carboxylic acid hydrochloride
• Synonyms: 1-(3-methylpyridin-4-yl)piperidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD21602506
• PubChem SID: 180670841
• PubChem CID: 72134678

CALCULATED PROPERTIES

• Acid pKa: 4.291448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2526371
• LogD (pH = 7.4): 0.22831723
• Log P: 0.23310502
• Molar Refractivity: 61.7528 cm^3
• Polarizability: 23.173822 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.014

Product Information

• Purity: 95%