1-(but-2-ynoyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 431038
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: N1(C(=O)C#CC)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: CC#CC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C23H24N2O3/c1-3-6-22(26)25-14-5-8-19(16-25)23(27)24-20-12-10-17(11-13-20)18-7-4-9-21(15-18)28-2/h4,7,9-13,15,19H,5,8,14,16H2,1-2H3,(H,24,27)
• InChIKey: HZZLMKVIYSAVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(but-2-ynoyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(but-2-ynoyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(2-butynoyl)-N-(3'-methoxy-4-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8116834
• LogD (pH = 7.4): 3.8116834
• Log P: 3.8116834
• Molar Refractivity: 111.005 cm^3
• Polarizability: 42.792583 Å^3
• Polar Surface Area: 58.64 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: 3.68
• LOG S: -5.88
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4