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

• ChemBase ID: 489613
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)c2nccnc2)CCC1
• Canonical SMILES: O=C(c1cnccn1)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H21N5O/c26-20(18-13-21-8-9-22-18)25-11-4-7-17(15-25)19-23-10-12-24(19)14-16-5-2-1-3-6-16/h1-3,5-6,8-10,12-13,17H,4,7,11,14-15H2
• InChIKey: UKCKFVJYVVLQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.952754
• LogD (pH = 7.4): 1.5735639
• Log P: 1.6000973
• Molar Refractivity: 98.791 cm^3
• Polarizability: 37.617477 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.84
• LOG S: -2.45
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4