1-[(3-methoxyphenyl)methyl]-4-[3-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

• ChemBase ID: 668310
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: C(=O)(N1CCN(Cc2cc(OC)ccc2)CC1)c1cc(c2nc[nH]n2)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)c1cccc(c1)c1n[nH]cn1
• InChI: InChI=1S/C21H23N5O2/c1-28-19-7-2-4-16(12-19)14-25-8-10-26(11-9-25)21(27)18-6-3-5-17(13-18)20-22-15-23-24-20/h2-7,12-13,15H,8-11,14H2,1H3,(H,22,23,24)
• InChIKey: XDDVMNBVQMPSRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.57346
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5706223
• LogD (pH = 7.4): 2.5196304
• Log P: 2.5689907
• Molar Refractivity: 120.3283 cm^3
• Polarizability: 41.473076 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -3.29
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 5