2-[2-(3-carboxypiperidin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase ID: 498890
• Molecular Formular: C16H16N4O4
• Molecular Mass: 328.32264
• Monoisotopic Mass: 328.11715501
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H16N4O4/c21-14(22)10-3-5-17-13(8-10)12-4-6-18-16(19-12)20-7-1-2-11(9-20)15(23)24/h3-6,8,11H,1-2,7,9H2,(H,21,22)(H,23,24)
• InChIKey: WQNHJAMNQLBZAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-carboxypiperidin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[2-(3-carboxypiperidin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• Synonyms: 2-[2-(3-carboxypiperidin-1-yl)pyrimidin-4-yl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4340854
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.6701385
• LogD (pH = 7.4): -4.6520033
• Log P: 1.536332
• Molar Refractivity: 84.8163 cm^3
• Polarizability: 32.943398 Å^3
• Polar Surface Area: 116.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.67
• LOG S: -2.62
• Polar Surface Area: 116.51 Å^2
• Rotatable Bonds: 4