4-(piperidin-1-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}benzamide

• ChemBase ID: 407388
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(nc([nH]n1)CNC(=O)c1ccc(N2CCCCC2)cc1)c1nccnc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C19H21N7O/c27-19(14-4-6-15(7-5-14)26-10-2-1-3-11-26)22-13-17-23-18(25-24-17)16-12-20-8-9-21-16/h4-9,12H,1-3,10-11,13H2,(H,22,27)(H,23,24,25)
• InChIKey: JVWVOGQBPJSQSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}benzamide
• IUPAC Traditional name: 4-(piperidin-1-yl)-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}benzamide
• Synonyms: 4-piperidin-1-yl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246607
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7995251
• LogD (pH = 7.4): 1.7594217
• Log P: 1.8156909
• Molar Refractivity: 114.1301 cm^3
• Polarizability: 38.644295 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.9
• LOG S: -3.47
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 5