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

• ChemBase ID: 516400
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: N1(C(=O)C#CC)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: CC#CC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C23H24N2O2/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/h4-5,8-10,12,14-15,20H,6,11,13,16H2,1-2H3,(H,24,27)
• InChIKey: PBLXDEILEVXURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.482776
• LogD (pH = 7.4): 4.482776
• Log P: 4.482776
• Molar Refractivity: 109.583 cm^3
• Polarizability: 42.061398 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.23
• LOG S: -6.63
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4