N-benzyl-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase ID: 792551
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(C(=O)NCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C21H23N5O/c27-21(22-15-17-7-3-1-4-8-17)25-13-11-19(12-14-25)26-16-20(23-24-26)18-9-5-2-6-10-18/h1-10,16,19H,11-15H2,(H,22,27)
• InChIKey: KFOISVJXXLGGMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-benzyl-4-(4-phenyl-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• Synonyms: N-benzyl-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.058236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.921609
• LogD (pH = 7.4): 2.9216099
• Log P: 2.9216099
• Molar Refractivity: 115.9909 cm^3
• Polarizability: 41.325474 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -4.15
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4