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

• ChemBase ID: 616577
• Molecular Formular: C22H25N7O2
• Molecular Mass: 419.4796
• Monoisotopic Mass: 419.20697308
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nnn[nH]1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCc1nnn[nH]1
• InChI: InChI=1S/C22H25N7O2/c30-21(24-14-20-25-27-28-26-20)13-19-22(31)23-11-12-29(19)15-18(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,23,31)(H,24,30)(H,25,26,27,28)
• InChIKey: XUGTZWNTCPAMFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 44.302094 Å^3
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 4.0017195
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1803621
• LogD (pH = 7.4): -0.96346825
• Log P: -1.1592145
• Molar Refractivity: 118.2052 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 3
• Log P: 0.13
• LOG S: -3.68