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

• ChemBase ID: 864536
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C(=O)(N1C(CCNC(=O)C)CCCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C23H29N3O2/c1-17-7-5-8-19(15-17)20-9-6-10-21(16-20)25-23(28)26-14-4-3-11-22(26)12-13-24-18(2)27/h5-10,15-16,22H,3-4,11-14H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: AHJQUKUPWLEKNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-acetamidoethyl)-N-[3-(3-methylphenyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 2-(2-acetamidoethyl)-N-[3-(3-methylphenyl)phenyl]piperidine-1-carboxamide
• Synonyms: 2-[2-(acetylamino)ethyl]-N-(3'-methylbiphenyl-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.256658
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4773653
• LogD (pH = 7.4): 3.4773648
• Log P: 3.4773653
• Molar Refractivity: 113.6397 cm^3
• Polarizability: 44.285378 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.11
• LOG S: -4.62
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5