2-(1-benzyl-3-oxopiperazin-2-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide

• ChemBase ID: 611322
• Molecular Formular: C15H19N7O2
• Molecular Mass: 329.35706
• Monoisotopic Mass: 329.16002288
• SMILES: n1nc([nH]n1)CNC(=O)CC1N(Cc2ccccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCc1nnn[nH]1
• InChI: InChI=1S/C15H19N7O2/c23-14(17-9-13-18-20-21-19-13)8-12-15(24)16-6-7-22(12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,24)(H,17,23)(H,18,19,20,21)
• InChIKey: RBDNYCWJCFAICB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• IUPAC Traditional name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• Synonyms: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-(1H-tetrazol-5-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9875872
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.8545144
• LogD (pH = 7.4): -2.6110737
• Log P: -2.8981051
• Molar Refractivity: 88.8836 cm^3
• Polarizability: 32.99311 Å^3
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.42
• LOG S: -2.55
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 6