2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 352259
• Molecular Formular: C20H22N6O2S
• Molecular Mass: 410.49268
• Monoisotopic Mass: 410.15249497
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(n2ncnc2)cc1)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H22N6O2S/c27-19(23-11-15-3-5-16(6-4-15)26-14-21-13-24-26)10-18-20(28)22-7-8-25(18)12-17-2-1-9-29-17/h1-6,9,13-14,18H,7-8,10-12H2,(H,22,28)(H,23,27)
• InChIKey: MNKRNRHVTLMTCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.076657
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0498665
• LogD (pH = 7.4): 0.9631379
• Log P: 1.0181736
• Molar Refractivity: 111.7217 cm^3
• Polarizability: 42.72813 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.02
• LOG S: -2.26
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7