3-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-ol

• ChemBase ID: 479258
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2c(nccc2)O)CC1
• Canonical SMILES: O=C(c1cccnc1O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C17H22N4O2/c1-12(2)21-11-8-18-15(21)13-5-9-20(10-6-13)17(23)14-4-3-7-19-16(14)22/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3,(H,19,22)
• InChIKey: KHEFUIFPQMFZLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-ol
• IUPAC Traditional name: 3-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]pyridin-2-ol
• Synonyms: 3-{[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}pyridin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.018096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5968505
• LogD (pH = 7.4): 2.2357178
• Log P: 2.265814
• Molar Refractivity: 88.3231 cm^3
• Polarizability: 33.21854 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.34
• LOG S: -2.51
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3