6-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-2-carboxylic acid

• ChemBase ID: 335097
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(n(ccn1)C(C)C)C1CN(c2nc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(n1)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C17H22N4O2/c1-12(2)21-10-8-18-16(21)13-5-4-9-20(11-13)15-7-3-6-14(19-15)17(22)23/h3,6-8,10,12-13H,4-5,9,11H2,1-2H3,(H,22,23)
• InChIKey: GWZRQUIVDUXMCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 6-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7273257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.38220274
• LogD (pH = 7.4): 0.9663587
• Log P: 1.0930915
• Molar Refractivity: 88.6292 cm^3
• Polarizability: 33.169758 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -2.49
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4