4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(3-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase ID: 722857
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c1(ncnn1CC)CN1CC(N(c2cc(OC)ccc2)CC1)(C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1(C)C)Cc1ncnn1CC
• InChI: InChI=1S/C18H27N5O/c1-5-23-17(19-14-20-23)12-21-9-10-22(18(2,3)13-21)15-7-6-8-16(11-15)24-4/h6-8,11,14H,5,9-10,12-13H2,1-4H3
• InChIKey: NEOJMCXDPKCXIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(3-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC Traditional name: 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)-2,2-dimethylpiperazine
• Synonyms: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(3-methoxyphenyl)-2,2-dimethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3276807
• LogD (pH = 7.4): 2.3126929
• Log P: 2.3636777
• Molar Refractivity: 108.8226 cm^3
• Polarizability: 36.79426 Å^3
• Polar Surface Area: 46.42 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: 2.79
• LOG S: -2.98
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 5