6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase ID: 519039
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(n(ccn1)C(C)C)C1CCN(c2ncc(C(=O)O)cc2)CC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C17H22N4O2/c1-12(2)21-10-7-18-16(21)13-5-8-20(9-6-13)15-4-3-14(11-19-15)17(22)23/h3-4,7,10-13H,5-6,8-9H2,1-2H3,(H,22,23)
• InChIKey: YSADCPCBCJENBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 6-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9780524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28287533
• LogD (pH = 7.4): 0.5498171
• Log P: 0.7396594
• Molar Refractivity: 89.1552 cm^3
• Polarizability: 33.163517 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: 1.59
• LOG S: -2.85
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4