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

• ChemBase ID: 714696
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1)C1CCCN(C1)C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C21H20N4O2/c26-20(16-7-2-1-3-8-16)17-9-6-12-24(13-17)21(27)18-10-4-5-11-19(18)25-15-22-14-23-25/h1-5,7-8,10-11,14-15,17H,6,9,12-13H2
• InChIKey: CSBQQPHHFHUODG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.3901
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6536977
• LogD (pH = 7.4): 2.653793
• Log P: 2.6537943
• Molar Refractivity: 104.5106 cm^3
• Polarizability: 39.324547 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.47
• LOG S: -3.08
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4