2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide

• ChemBase ID: 756563
• Molecular Formular: C16H21N7O2
• Molecular Mass: 343.38364
• Monoisotopic Mass: 343.17567295
• SMILES: n1nc([nH]n1)CNC(=O)CC1N(Cc2ccc(cc2)C)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCc1nnn[nH]1
• InChI: InChI=1S/C16H21N7O2/c1-11-2-4-12(5-3-11)10-23-7-6-17-16(25)13(23)8-15(24)18-9-14-19-21-22-20-14/h2-5,13H,6-10H2,1H3,(H,17,25)(H,18,24)(H,19,20,21,22)
• InChIKey: DYNQQJSQCSGGMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• IUPAC Traditional name: 2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• Synonyms: 2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]-N-(1H-tetrazol-5-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9899282
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.3307118
• LogD (pH = 7.4): -2.0942183
• Log P: -2.3751197
• Molar Refractivity: 93.9248 cm^3
• Polarizability: 34.75016 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: -1.21
• LOG S: -1.98
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 6