3-{[1-(1H-imidazole-5-carbonyl)piperidin-4-yl]oxy}pyridine

• ChemBase ID: 580785
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: c1(C(=O)N2CCC(CC2)Oc2cnccc2)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C14H16N4O2/c19-14(13-9-16-10-17-13)18-6-3-11(4-7-18)20-12-2-1-5-15-8-12/h1-2,5,8-11H,3-4,6-7H2,(H,16,17)
• InChIKey: HIJWOIYWRNDFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1H-imidazole-5-carbonyl)piperidin-4-yl]oxy}pyridine
• IUPAC Traditional name: 3-{[1-(3H-imidazole-4-carbonyl)piperidin-4-yl]oxy}pyridine
• Synonyms: 3-{[1-(1H-imidazol-5-ylcarbonyl)-4-piperidinyl]oxy}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.449298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.70482504
• LogD (pH = 7.4): -0.49957678
• Log P: -0.49269187
• Molar Refractivity: 73.5894 cm^3
• Polarizability: 27.863993 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: -0.2
• LOG S: -2.67
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3