N-[(3-fluorophenyl)methyl]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase ID: 597354
• Molecular Formular: C21H22FN5O
• Molecular Mass: 379.4306832
• Monoisotopic Mass: 379.18083857
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(C(=O)NCc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CCC(CC1)n1nnc(c1)c1ccccc1
• InChI: InChI=1S/C21H22FN5O/c22-18-8-4-5-16(13-18)14-23-21(28)26-11-9-19(10-12-26)27-15-20(24-25-27)17-6-2-1-3-7-17/h1-8,13,15,19H,9-12,14H2,(H,23,28)
• InChIKey: DIQBFVUAZQYVQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-4-(4-phenyl-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• Synonyms: N-(3-fluorobenzyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.305623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0643108
• LogD (pH = 7.4): 3.0643117
• Log P: 3.0643117
• Molar Refractivity: 116.2073 cm^3
• Polarizability: 40.95859 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: 2.86
• LOG S: -4.41
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4