3-[({1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase ID: 453525
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H22N4O2/c26-21(18-6-1-5-17(12-18)20-23-9-10-24-20)25-11-3-7-19(14-25)27-15-16-4-2-8-22-13-16/h1-2,4-6,8-10,12-13,19H,3,7,11,14-15H2,(H,23,24)
• InChIKey: PDUVIBDNYLRDPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC Traditional name: 3-[({1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}oxy)methyl]pyridine
• Synonyms: 3-[({1-[3-(1H-imidazol-2-yl)benzoyl]-3-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3784693
• LogD (pH = 7.4): 2.0735996
• Log P: 2.1029282
• Molar Refractivity: 113.6966 cm^3
• Polarizability: 39.94111 Å^3
• Polar Surface Area: 71.11 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: 1.04
• LOG S: -1.43
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5