1-[4-(2-fluorophenyl)benzoyl]-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase ID: 514712
• Molecular Formular: C26H28FN5O2
• Molecular Mass: 461.5312232
• Monoisotopic Mass: 461.22270338
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2ccc(c3c(F)cccc3)cc2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1F)N1CCCC(C1)Cn1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C26H28FN5O2/c27-23-8-2-1-7-22(23)20-9-11-21(12-10-20)25(33)31-15-5-6-19(16-31)17-32-18-24(28-29-32)26(34)30-13-3-4-14-30/h1-2,7-12,18-19H,3-6,13-17H2
• InChIKey: GTBCHZZVIJWYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-fluorophenyl)benzoyl]-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC Traditional name: 1-[4-(2-fluorophenyl)benzoyl]-3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}piperidine
• Synonyms: 1-[(2'-fluoro-4-biphenylyl)carbonyl]-3-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5098295
• LogD (pH = 7.4): 3.50983
• Log P: 3.50983
• Molar Refractivity: 139.8238 cm^3
• Polarizability: 49.092068 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.65
• LOG S: -6.33
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5