2-[3-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methylpyridine

• ChemBase ID: 419803
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)c2nc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-17-7-5-11-20(24-17)22(27)26-13-6-10-19(16-26)21-23-12-14-25(21)15-18-8-3-2-4-9-18/h2-5,7-9,11-12,14,19H,6,10,13,15-16H2,1H3
• InChIKey: PYMGALGIXTXGQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methylpyridine
• IUPAC Traditional name: 2-[3-(1-benzylimidazol-2-yl)piperidine-1-carbonyl]-6-methylpyridine
• Synonyms: 2-{[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-6-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3017092
• LogD (pH = 7.4): 2.9226055
• Log P: 2.9491398
• Molar Refractivity: 105.5394 cm^3
• Polarizability: 40.27568 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.98
• LOG S: -3.52
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4