1-({4-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]phenyl}methyl)-4-methylpiperazine

• ChemBase ID: 688874
• Molecular Formular: C21H31N5
• Molecular Mass: 353.50434
• Monoisotopic Mass: 353.25794602
• SMILES: n1(c(ncn1)c1ccc(CN2CCN(CC2)C)cc1)CC1CCCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)c1ncnn1CC1CCCCC1
• InChI: InChI=1S/C21H31N5/c1-24-11-13-25(14-12-24)15-19-7-9-20(10-8-19)21-22-17-23-26(21)16-18-5-3-2-4-6-18/h7-10,17-18H,2-6,11-16H2,1H3
• InChIKey: XTQAKBQYPWWEIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]phenyl}methyl)-4-methylpiperazine
• IUPAC Traditional name: 1-({4-[2-(cyclohexylmethyl)-1,2,4-triazol-3-yl]phenyl}methyl)-4-methylpiperazine
• Synonyms: 1-{4-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]benzyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.76819426
• LogD (pH = 7.4): 2.5209737
• Log P: 3.6421561
• Molar Refractivity: 129.5749 cm^3
• Polarizability: 42.00381 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.87
• LOG S: -3.22
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5