5-butyl-1-(4-chlorophenyl)-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperazin-2-one

• ChemBase ID: 500497
• Molecular Formular: C17H21ClN6O2
• Molecular Mass: 376.84064
• Monoisotopic Mass: 376.14145162
• SMILES: N1(C(=O)Cn2nnnc2)CC(=O)N(CC1CCCC)c1ccc(cc1)Cl
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)Cn1cnnn1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN6O2/c1-2-3-4-15-9-23(14-7-5-13(18)6-8-14)17(26)11-24(15)16(25)10-22-12-19-20-21-22/h5-8,12,15H,2-4,9-11H2,1H3
• InChIKey: VCVYRMCZWBQTPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-1-(4-chlorophenyl)-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperazin-2-one
• IUPAC Traditional name: 5-butyl-1-(4-chlorophenyl)-4-[2-(1,2,3,4-tetrazol-1-yl)acetyl]piperazin-2-one
• Synonyms: 5-butyl-1-(4-chlorophenyl)-4-(1H-tetrazol-1-ylacetyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.28876
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5082102
• LogD (pH = 7.4): 1.5082103
• Log P: 1.5082103
• Molar Refractivity: 109.6932 cm^3
• Polarizability: 37.03282 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.88
• LOG S: -4.41
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6