1-benzoyl-4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazine

• ChemBase ID: 643122
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c12C(C(=O)N3CCN(C(=O)c4ccccc4)CC3)CCCCn1nnn2
• Canonical SMILES: O=C(c1ccccc1)N1CCN(CC1)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C18H22N6O2/c25-17(14-6-2-1-3-7-14)22-10-12-23(13-11-22)18(26)15-8-4-5-9-24-16(15)19-20-21-24/h1-3,6-7,15H,4-5,8-13H2
• InChIKey: WKHZHJFTUDDSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazine
• IUPAC Traditional name: 1-benzoyl-4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazine
• Synonyms: 9-[(4-benzoylpiperazin-1-yl)carbonyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.89519334
• LogD (pH = 7.4): 0.89519346
• Log P: 0.89519346
• Molar Refractivity: 108.9717 cm^3
• Polarizability: 35.958282 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.12
• LOG S: -3.6
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2