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

• ChemBase ID: 848599
• Molecular Formular: C21H23N7O3
• Molecular Mass: 421.45242
• Monoisotopic Mass: 421.18623763
• SMILES: n1nc([nH]n1)CNC(=O)CC1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCc1nnn[nH]1
• InChI: InChI=1S/C21H23N7O3/c29-20(23-13-19-24-26-27-25-19)12-18-21(30)22-9-10-28(18)14-15-5-4-8-17(11-15)31-16-6-2-1-3-7-16/h1-8,11,18H,9-10,12-14H2,(H,22,30)(H,23,29)(H,24,25,26,27)
• InChIKey: IRBREOWQGANKEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.993626
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1712292
• LogD (pH = 7.4): -1.0813992
• Log P: -1.211998
• Molar Refractivity: 115.1244 cm^3
• Polarizability: 43.29372 Å^3
• Polar Surface Area: 125.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.32
• LOG S: -3.86
• Polar Surface Area: 125.13 Å^2
• Rotatable Bonds: 8