1-[(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-4-phenylpiperidine

• ChemBase ID: 825525
• Molecular Formular: C15H20N4
• Molecular Mass: 256.3461
• Monoisotopic Mass: 256.16879666
• SMILES: c1(ncnn1C)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: Cn1ncnc1CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C15H20N4/c1-18-15(16-12-17-18)11-19-9-7-14(8-10-19)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
• InChIKey: ISPWLAMCAOYAIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35414925
• LogD (pH = 7.4): 1.8093679
• Log P: 2.0003386
• Molar Refractivity: 88.7908 cm^3
• Polarizability: 29.382101 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.72
• LOG S: -1.53
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3