4-[1-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)piperidin-4-yl]pyridine

• ChemBase ID: 690922
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: n1cn(cc1)CCCOc1ccc(CN2CCC(CC2)c2ccncc2)cc1
• Canonical SMILES: n1ccc(cc1)C1CCN(CC1)Cc1ccc(cc1)OCCCn1cncc1
• InChI: InChI=1S/C23H28N4O/c1(13-27-16-12-25-19-27)17-28-23-4-2-20(3-5-23)18-26-14-8-22(9-15-26)21-6-10-24-11-7-21/h2-7,10-12,16,19,22H,1,8-9,13-15,17-18H2
• InChIKey: ZMFNCFZLWAEAPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)piperidin-4-yl]pyridine
• IUPAC Traditional name: 4-[1-({4-[3-(imidazol-1-yl)propoxy]phenyl}methyl)piperidin-4-yl]pyridine
• Synonyms: 4-(1-{4-[3-(1H-imidazol-1-yl)propoxy]benzyl}piperidin-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.932542
• LogD (pH = 7.4): 1.3344074
• Log P: 2.7773747
• Molar Refractivity: 112.4985 cm^3
• Polarizability: 43.331417 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -1.49
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8