3-(3-fluorophenyl)-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazin-2-one

• ChemBase ID: 717889
• Molecular Formular: C19H17FN6O2
• Molecular Mass: 380.3756832
• Monoisotopic Mass: 380.13970203
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C19H17FN6O2/c20-16-3-1-2-15(10-16)17-18(27)21-8-9-26(17)19(28)14-6-4-13(5-7-14)11-25-12-22-23-24-25/h1-7,10,12,17H,8-9,11H2,(H,21,27)
• InChIKey: BSVVIQBOJUQVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazin-2-one
• IUPAC Traditional name: 3-(3-fluorophenyl)-4-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazin-2-one
• Synonyms: 3-(3-fluorophenyl)-4-[4-(1H-tetrazol-1-ylmethyl)benzoyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.034177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1775002
• LogD (pH = 7.4): 1.1774995
• Log P: 1.1775004
• Molar Refractivity: 112.4278 cm^3
• Polarizability: 36.770718 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -3.69
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4