1-[(2-fluorophenyl)methyl]-6-oxo-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 794211
• Molecular Formular: C22H22FN5O2
• Molecular Mass: 407.4407832
• Monoisotopic Mass: 407.17575319
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(n3ncnc3)cc2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C22H22FN5O2/c23-20-4-2-1-3-17(20)12-27-13-18(7-10-21(27)29)22(30)25-11-16-5-8-19(9-6-16)28-15-24-14-26-28/h1-6,8-9,14-15,18H,7,10-13H2,(H,25,30)
• InChIKey: DARWPXKGALMPAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-6-oxo-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-6-oxo-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-(2-fluorobenzyl)-6-oxo-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.619439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.87487
• LogD (pH = 7.4): 1.8749666
• Log P: 1.8749679
• Molar Refractivity: 111.5378 cm^3
• Polarizability: 42.201523 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -4.17
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6