1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxylic acid

• ChemBase ID: 35760
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(cc(ncn1)c1cc(ccc1)C)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ncnc(c1)c1cccc(c1)C
• InChI: InChI=1S/C17H19N3O2/c1-12-3-2-4-14(9-12)15-10-16(19-11-18-15)20-7-5-13(6-8-20)17(21)22/h2-4,9-11,13H,5-8H2,1H3,(H,21,22)
• InChIKey: NLCUXDZVAJLNNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
• Synonyms: 1-[6-(3-Methylphenyl)pyrimidin-4-yl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD12027386
• PubChem SID: 160999067
• PubChem CID: 25219801

CALCULATED PROPERTIES

• Acid pKa: 3.9024024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7989854
• LogD (pH = 7.4): 0.21886566
• Log P: 2.2715771
• Molar Refractivity: 85.6517 cm^3
• Polarizability: 33.21661 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false