(3S,5R)-N3-butyl-N5-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 791827
• Molecular Formular: C25H32FN3O2
• Molecular Mass: 425.5388832
• Monoisotopic Mass: 425.2478555
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCCC)CN(C1)CCc1ccccc1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C25H32FN3O2/c1-2-3-14-27-24(30)20-16-21(25(31)28-23-11-9-22(26)10-12-23)18-29(17-20)15-13-19-7-5-4-6-8-19/h4-12,20-21H,2-3,13-18H2,1H3,(H,27,30)(H,28,31)/t20-,21+/m0/s1
• InChIKey: PASGCHYUOSRVPQ-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-N3-butyl-N5-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3S,5R)-N3-butyl-N5-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• Synonyms: (3S,5R)-N-butyl-N'-(4-fluorophenyl)-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.195781
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7582801
• LogD (pH = 7.4): 2.0857053
• Log P: 4.12861
• Molar Refractivity: 122.7557 cm^3
• Polarizability: 46.639126 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.64
• LOG S: -5.38
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7