N-(4-cyanophenyl)-3-(3-phenylpropanoyl)piperidine-1-carboxamide

• ChemBase ID: 456133
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: C(=O)(N1CC(C(=O)CCc2ccccc2)CCC1)Nc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c23-15-18-8-11-20(12-9-18)24-22(27)25-14-4-7-19(16-25)21(26)13-10-17-5-2-1-3-6-17/h1-3,5-6,8-9,11-12,19H,4,7,10,13-14,16H2,(H,24,27)
• InChIKey: VXEHQFOXOYWDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyanophenyl)-3-(3-phenylpropanoyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-cyanophenyl)-3-(3-phenylpropanoyl)piperidine-1-carboxamide
• Synonyms: N-(4-cyanophenyl)-3-(3-phenylpropanoyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.121869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.018411
• LogD (pH = 7.4): 4.01841
• Log P: 4.018411
• Molar Refractivity: 106.2146 cm^3
• Polarizability: 40.000973 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -4.52
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 5