5-[3-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyrazin-2-ol

• ChemBase ID: 694277
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)c2ncc(nc2)O)CCC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H21N5O2/c26-18-12-22-17(11-23-18)20(27)25-9-4-7-16(14-25)19-21-8-10-24(19)13-15-5-2-1-3-6-15/h1-3,5-6,8,10-12,16H,4,7,9,13-14H2,(H,23,26)
• InChIKey: YTWRTNGGXQWWQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[3-(1-benzylimidazol-2-yl)piperidine-1-carbonyl]pyrazin-2-ol
• Synonyms: 5-{[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-pyrazinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.695785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2436192
• LogD (pH = 7.4): 1.8622954
• Log P: 1.8909894
• Molar Refractivity: 101.0854 cm^3
• Polarizability: 38.239624 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.49
• LOG S: -2.27
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4