3-({2-[1-(oxane-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 794964
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)C2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)C1CCOCC1
• InChI: InChI=1S/C20H26N4O2/c25-20(17-5-11-26-12-6-17)24-9-2-4-18(15-24)19-22-8-10-23(19)14-16-3-1-7-21-13-16/h1,3,7-8,10,13,17-18H,2,4-6,9,11-12,14-15H2
• InChIKey: UJIWLRUAPQKLMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[1-(oxane-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({2-[1-(oxane-4-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 3-({2-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinyl]-1H-imidazol-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.18392812
• LogD (pH = 7.4): 0.96952033
• Log P: 0.9987507
• Molar Refractivity: 99.4001 cm^3
• Polarizability: 38.302547 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.36
• LOG S: -0.79
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4