1-methyl-4-phenyl-4-(4H-1,2,4-triazol-4-ylmethyl)piperidine

• ChemBase ID: 741633
• Molecular Formular: C15H20N4
• Molecular Mass: 256.3461
• Monoisotopic Mass: 256.16879666
• SMILES: n1(cnnc1)CC1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(Cn1cnnc1)c1ccccc1
• InChI: InChI=1S/C15H20N4/c1-18-9-7-15(8-10-18,11-19-12-16-17-13-19)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3
• InChIKey: KJAUPAWERIUGJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-phenyl-4-(4H-1,2,4-triazol-4-ylmethyl)piperidine
• IUPAC Traditional name: 1-methyl-4-phenyl-4-(1,2,4-triazol-4-ylmethyl)piperidine
• Synonyms: 1-methyl-4-phenyl-4-(4H-1,2,4-triazol-4-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0650647
• LogD (pH = 7.4): -0.45477897
• Log P: 1.1172119
• Molar Refractivity: 78.8879 cm^3
• Polarizability: 29.391098 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: 1.0
• LOG S: -0.92
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3