3-benzoyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase ID: 588704
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c26-19(15-5-2-1-3-6-15)18-7-4-12-25(13-18)21(27)17-10-8-16(9-11-17)20-22-14-23-24-20/h1-3,5-6,8-11,14,18H,4,7,12-13H2,(H,22,23,24)
• InChIKey: VQLQTHPIOFXNCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-benzoyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• Synonyms: phenyl{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.440614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.047198
• LogD (pH = 7.4): 3.0434244
• Log P: 3.047289
• Molar Refractivity: 115.2474 cm^3
• Polarizability: 39.325714 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -3.77
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4