1-(pyridin-3-ylmethyl)-4-[3-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

• ChemBase ID: 456191
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CC1)c1cc(c2nc[nH]n2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1n[nH]cn1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H20N6O/c26-19(17-5-1-4-16(11-17)18-21-14-22-23-18)25-9-7-24(8-10-25)13-15-3-2-6-20-12-15/h1-6,11-12,14H,7-10,13H2,(H,21,22,23)
• InChIKey: CJTSGMTWKRFZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)-4-[3-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)-4-[3-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• Synonyms: 1-(pyridin-3-ylmethyl)-4-[3-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.16
• LOG S: -1.89

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.57332
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7392397
• LogD (pH = 7.4): 1.5009277
• Log P: 1.5313077
• Molar Refractivity: 111.7082 cm^3
• Polarizability: 38.056377 Å^3
• Polar Surface Area: 78.01 Å^2