1-(2,6-dimethylpyridin-4-yl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

• ChemBase ID: 456458
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)cc1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C20H22N6O/c1-14-11-18(12-15(2)23-14)25-7-9-26(10-8-25)20(27)17-5-3-16(4-6-17)19-21-13-22-24-19/h3-6,11-13H,7-10H2,1-2H3,(H,21,22,24)
• InChIKey: HJKQOZBASJWDET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylpyridin-4-yl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-(2,6-dimethylpyridin-4-yl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• Synonyms: 1-(2,6-dimethyl-4-pyridinyl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.676217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17433454
• LogD (pH = 7.4): 0.533013
• Log P: 1.6041063
• Molar Refractivity: 116.7771 cm^3
• Polarizability: 39.358223 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -3.12
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3