2-{2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase ID: 737403
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H18N4O3/c21-10-11-3-7-20(8-4-11)16-18-6-2-13(19-16)14-9-12(15(22)23)1-5-17-14/h1-2,5-6,9,11,21H,3-4,7-8,10H2,(H,22,23)
• InChIKey: LRVKDXOGRGGGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• Synonyms: 2-{2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6475158
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.43365946
• LogD (pH = 7.4): -1.8731494
• Log P: 1.1865652
• Molar Refractivity: 85.1307 cm^3
• Polarizability: 33.015247 Å^3
• Polar Surface Area: 99.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.46
• LOG S: -2.74
• Polar Surface Area: 99.44 Å^2
• Rotatable Bonds: 4