N-(3-cyanophenyl)-3-(2-phenylacetyl)piperidine-1-carboxamide

• ChemBase ID: 601538
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: C(=O)(N1CC(C(=O)Cc2ccccc2)CCC1)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O2/c22-14-17-8-4-10-19(12-17)23-21(26)24-11-5-9-18(15-24)20(25)13-16-6-2-1-3-7-16/h1-4,6-8,10,12,18H,5,9,11,13,15H2,(H,23,26)
• InChIKey: ZUILVFFWSBJKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanophenyl)-3-(2-phenylacetyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-cyanophenyl)-3-(2-phenylacetyl)piperidine-1-carboxamide
• Synonyms: N-(3-cyanophenyl)-3-(phenylacetyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.053973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5738423
• LogD (pH = 7.4): 3.5738416
• Log P: 3.5738425
• Molar Refractivity: 101.6136 cm^3
• Polarizability: 38.158115 Å^3
• Polar Surface Area: 73.2 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: 2.83
• LOG S: -4.42
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 4