3-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyridin-2-ol

• ChemBase ID: 739039
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: C(=O)(N1CC(c2n(ccn2)CCCC)CCC1)c1c(nccc1)O
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1cccnc1O
• InChI: InChI=1S/C18H24N4O2/c1-2-3-10-21-12-9-19-16(21)14-6-5-11-22(13-14)18(24)15-7-4-8-20-17(15)23/h4,7-9,12,14H,2-3,5-6,10-11,13H2,1H3,(H,20,23)
• InChIKey: XZSYBBDJJAXHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyridin-2-ol
• IUPAC Traditional name: 3-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]pyridin-2-ol
• Synonyms: 3-{[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}pyridin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.017562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3044739
• LogD (pH = 7.4): 2.9422877
• Log P: 2.9722373
• Molar Refractivity: 92.8753 cm^3
• Polarizability: 35.055885 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.42
• LOG S: -1.95
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5