1-(but-3-enoyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 826096
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: N1(C(=O)CC=C)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: C=CCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C23H26N2O2/c1-3-7-22(26)25-13-6-11-20(16-25)23(27)24-21-12-5-10-19(15-21)18-9-4-8-17(2)14-18/h3-5,8-10,12,14-15,20H,1,6-7,11,13,16H2,2H3,(H,24,27)
• InChIKey: PFWTZZIBWGJPNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(but-3-enoyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(but-3-enoyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(3-butenoyl)-N-(3'-methyl-3-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834167
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.082147
• LogD (pH = 7.4): 4.082147
• Log P: 4.082147
• Molar Refractivity: 110.2139 cm^3
• Polarizability: 42.93114 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.16
• LOG S: -5.59
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5