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

• ChemBase ID: 826193
• Molecular Formular: C22H26N4
• Molecular Mass: 346.46864
• Monoisotopic Mass: 346.21574685
• SMILES: c1(n(C2CCN(Cc3cnccc3)CC2)ccn1)C(c1ccccc1)C
• Canonical SMILES: CC(c1nccn1C1CCN(CC1)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C22H26N4/c1-18(20-7-3-2-4-8-20)22-24-12-15-26(22)21-9-13-25(14-10-21)17-19-6-5-11-23-16-19/h2-8,11-12,15-16,18,21H,9-10,13-14,17H2,1H3
• InChIKey: RBEJIRJUAVBVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[2-(1-phenylethyl)-1H-imidazol-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({4-[2-(1-phenylethyl)imidazol-1-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: 3-({4-[2-(1-phenylethyl)-1H-imidazol-1-yl]piperidin-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• Log P: 3.1124494
• Molar Refractivity: 105.5534 cm^3
• Polarizability: 40.83201 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.11777488
• LogD (pH = 7.4): 2.1567104

供应商提供(Chembridge)

• Log P: 2.53
• LOG S: -1.58
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0