1-[(3-phenoxyphenyl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 570228
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1cnn(c1)CCN1CCN(Cc2cc(Oc3ccccc3)ccc2)CC1
• Canonical SMILES: c1ccc(cc1)Oc1cccc(c1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C21H25N5O/c1-2-6-20(7-3-1)27-21-8-4-5-19(15-21)16-25-11-9-24(10-12-25)13-14-26-18-22-17-23-26/h1-8,15,17-18H,9-14,16H2
• InChIKey: IUONZIIWVRJTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4855222
• LogD (pH = 7.4): 2.226129
• Log P: 2.8051107
• Molar Refractivity: 119.0581 cm^3
• Polarizability: 41.315624 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.14
• LOG S: -2.67
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 7