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

• ChemBase ID: 582820
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: N1(C(CN(C(=O)c2c(n3ncnc3)cccc2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C22H25N5O2/c1-22(2)14-25(12-13-26(22)19-10-6-7-11-20(19)29-3)21(28)17-8-4-5-9-18(17)27-16-23-15-24-27/h4-11,15-16H,12-14H2,1-3H3
• InChIKey: CBMMHONSXUPPEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9479234
• LogD (pH = 7.4): 2.9482532
• Log P: 2.9482572
• Molar Refractivity: 114.5344 cm^3
• Polarizability: 42.931396 Å^3
• Polar Surface Area: 63.49 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: 1.79
• LOG S: -3.58
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4