4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-N-(2-methylphenyl)piperidine-1-carboxamide

• ChemBase ID: 626791
• Molecular Formular: C21H21F2N5O
• Molecular Mass: 397.4211464
• Monoisotopic Mass: 397.17141676
• SMILES: n1n(cc(n1)c1cc(cc(c1)F)F)C1CCN(C(=O)Nc2c(C)cccc2)CC1
• Canonical SMILES: Fc1cc(F)cc(c1)c1nnn(c1)C1CCN(CC1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C21H21F2N5O/c1-14-4-2-3-5-19(14)24-21(29)27-8-6-18(7-9-27)28-13-20(25-26-28)15-10-16(22)12-17(23)11-15/h2-5,10-13,18H,6-9H2,1H3,(H,24,29)
• InChIKey: WRFNQRMSBAIVPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-N-(2-methylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-[4-(3,5-difluorophenyl)-1,2,3-triazol-1-yl]-N-(2-methylphenyl)piperidine-1-carboxamide
• Synonyms: 4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-N-(2-methylphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -4.11

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.6085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0135293
• LogD (pH = 7.4): 4.0135303
• Log P: 4.0135303
• Molar Refractivity: 118.4107 cm^3
• Polarizability: 40.55988 Å^3
• Polar Surface Area: 63.05 Å^2