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

• ChemBase ID: 595505
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: C(=O)(N1CC(c2n(ccn2)CC)CCC1)c1c(nccc1)O
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1cccnc1O
• InChI: InChI=1S/C16H20N4O2/c1-2-19-10-8-17-14(19)12-5-4-9-20(11-12)16(22)13-6-3-7-18-15(13)21/h3,6-8,10,12H,2,4-5,9,11H2,1H3,(H,18,21)
• InChIKey: JVYNGAMESHZKCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyridin-2-ol
• IUPAC Traditional name: 3-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]pyridin-2-ol
• Synonyms: 3-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.017562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.336296
• LogD (pH = 7.4): 1.9750628
• Log P: 2.0051465
• Molar Refractivity: 83.7503 cm^3
• Polarizability: 31.382408 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: -0.64
• LOG S: -2.15
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3