N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(pyrazin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 663938
• Molecular Formular: C23H22N6O
• Molecular Mass: 398.46038
• Monoisotopic Mass: 398.18550935
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CN(c3nccnc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cnccn1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H22N6O/c30-23(17-4-3-13-29(15-17)21-14-24-11-12-25-21)26-18-9-7-16(8-10-18)22-27-19-5-1-2-6-20(19)28-22/h1-2,5-12,14,17H,3-4,13,15H2,(H,26,30)(H,27,28)
• InChIKey: DLRCJQGHKDDYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(pyrazin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(pyrazin-2-yl)piperidine-3-carboxamide
• Synonyms: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.519594
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0569348
• LogD (pH = 7.4): 3.212293
• Log P: 3.2147508
• Molar Refractivity: 127.0036 cm^3
• Polarizability: 45.38483 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.11
• LOG S: -4.76
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4