2-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]pyridine-4-carboxylic acid

• ChemBase ID: 854019
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N1(c2cc(C(=O)O)ccn2)CCC(C(CC(C)C)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)c1nccc(c1)C(=O)O)CC(C)C
• InChI: InChI=1S/C16H24N2O3/c1-11(2)9-14(19)12-4-7-18(8-5-12)15-10-13(16(20)21)3-6-17-15/h3,6,10-12,14,19H,4-5,7-9H2,1-2H3,(H,20,21)
• InChIKey: TZFBVXCTBZKIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]pyridine-4-carboxylic acid
• Synonyms: 2-[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8917698
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8662037
• LogD (pH = 7.4): 0.47684795
• Log P: 0.87442476
• Molar Refractivity: 82.5341 cm^3
• Polarizability: 31.215609 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -3.42
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5