4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methoxypyridine

• ChemBase ID: 515616
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: N1(C(=O)c2cc(ncc2)OC)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C15H18N4O2/c1-21-13-9-11(4-5-16-13)15(20)19-8-2-3-12(10-19)14-17-6-7-18-14/h4-7,9,12H,2-3,8,10H2,1H3,(H,17,18)
• InChIKey: JEDKURHOTXWYBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methoxypyridine
• IUPAC Traditional name: 4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methoxypyridine
• Synonyms: 4-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methoxypyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16451178
• LogD (pH = 7.4): 0.87782985
• Log P: 0.9205564
• Molar Refractivity: 78.5873 cm^3
• Polarizability: 29.693914 Å^3
• Polar Surface Area: 71.11 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: 0.37
• LOG S: -1.6
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3