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

• ChemBase ID: 678486
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1cn(cc1)CC1CCN(Cc2ccc(OCc3ncccc3)cc2)CC1
• Canonical SMILES: c1ccc(nc1)COc1ccc(cc1)CN1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C22H26N4O/c1-2-10-24-21(3-1)17-27-22-6-4-19(5-7-22)15-25-12-8-20(9-13-25)16-26-14-11-23-18-26/h1-7,10-11,14,18,20H,8-9,12-13,15-17H2
• InChIKey: NBINGDZPSWKCDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7773062
• LogD (pH = 7.4): 1.2594852
• Log P: 2.7209332
• Molar Refractivity: 107.1879 cm^3
• Polarizability: 41.562916 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -1.39
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7