1-{1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 586731
• Molecular Formular: C28H38N4O2
• Molecular Mass: 462.62692
• Monoisotopic Mass: 462.29947648
• SMILES: N1(CC(C(=O)N)CCC1)C1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)N1CCCC(C1)C(=O)N)CCCCc1ccccc1
• InChI: InChI=1S/C28H38N4O2/c29-28(34)23-10-6-18-32(21-23)26-16-19-31(20-17-26)25-14-12-24(13-15-25)30-27(33)11-5-4-9-22-7-2-1-3-8-22/h1-3,7-8,12-15,23,26H,4-6,9-11,16-21H2,(H2,29,34)(H,30,33)
• InChIKey: BMGDFANPXOHSPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: 1'-{4-[(5-phenylpentanoyl)amino]phenyl}-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.707311
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4859835
• LogD (pH = 7.4): 1.4979103
• Log P: 3.9359274
• Molar Refractivity: 139.3757 cm^3
• Polarizability: 52.93183 Å^3
• Polar Surface Area: 78.67 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: 3.89
• LOG S: -5.21
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 9