2-{1-[(1-benzyl-1H-imidazol-2-yl)methyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 455942
• Molecular Formular: C20H22N4
• Molecular Mass: 318.41548
• Monoisotopic Mass: 318.18444672
• SMILES: c1(n(ccn1)Cc1ccccc1)CN1C(c2ncccc2)CCC1
• Canonical SMILES: c1ccc(cc1)Cn1ccnc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C20H22N4/c1-2-7-17(8-3-1)15-24-14-12-22-20(24)16-23-13-6-10-19(23)18-9-4-5-11-21-18/h1-5,7-9,11-12,14,19H,6,10,13,15-16H2
• InChIKey: MILMWLHNLTYERR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1-benzyl-1H-imidazol-2-yl)methyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[(1-benzylimidazol-2-yl)methyl]pyrrolidin-2-yl}pyridine
• Synonyms: 2-{1-[(1-benzyl-1H-imidazol-2-yl)methyl]-2-pyrrolidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0941508
• LogD (pH = 7.4): 2.9822485
• Log P: 3.0235145
• Molar Refractivity: 95.6116 cm^3
• Polarizability: 37.222412 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.44
• LOG S: -1.3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5