N-[3-(3-methylphenyl)phenyl]-1-propanoylpiperidine-3-carboxamide

• ChemBase ID: 750048
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(C(=O)CC)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C22H26N2O2/c1-3-21(25)24-12-6-10-19(15-24)22(26)23-20-11-5-9-18(14-20)17-8-4-7-16(2)13-17/h4-5,7-9,11,13-14,19H,3,6,10,12,15H2,1-2H3,(H,23,26)
• InChIKey: FAANLLHRQMLJGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-methylphenyl)phenyl]-1-propanoylpiperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(3-methylphenyl)phenyl]-1-propanoylpiperidine-3-carboxamide
• Synonyms: N-(3'-methyl-3-biphenylyl)-1-propionyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834167
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9415662
• LogD (pH = 7.4): 3.9415662
• Log P: 3.9415665
• Molar Refractivity: 105.5688 cm^3
• Polarizability: 41.32021 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: 3.91
• LOG S: -5.37
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3