1-(4-methoxybenzoyl)-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazine

• ChemBase ID: 672244
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1n(cc(n1)CN1CCN(C(=O)c2ccc(cc2)OC)CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-28-20-9-7-17(8-10-20)21(27)25-13-11-24(12-14-25)15-18-16-26(23-22-18)19-5-3-2-4-6-19/h2-10,16H,11-15H2,1H3
• InChIKey: UEXCZIDSVQQEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzoyl)-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazine
• IUPAC Traditional name: 1-(4-methoxybenzoyl)-4-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperazine
• Synonyms: 1-(4-methoxybenzoyl)-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3385422
• LogD (pH = 7.4): 2.4696188
• Log P: 2.4715743
• Molar Refractivity: 108.2522 cm^3
• Polarizability: 41.4713 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.0
• LOG S: -3.66
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5