1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3,3-diphenylpiperidine

• ChemBase ID: 484950
• Molecular Formular: C21H24N4
• Molecular Mass: 332.44206
• Monoisotopic Mass: 332.20009679
• SMILES: c1(n(cnn1)C)CN1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: Cn1cnnc1CN1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H24N4/c1-24-17-22-23-20(24)15-25-14-8-13-21(16-25,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,17H,8,13-16H2,1H3
• InChIKey: VTMKULRIZBETBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7299543
• LogD (pH = 7.4): 2.4575434
• Log P: 2.9935112
• Molar Refractivity: 113.6915 cm^3
• Polarizability: 39.00734 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.62
• LOG S: -3.46
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4