N-(3-benzylphenyl)-2-(2-acetamidoethyl)piperidine-1-carboxamide

• ChemBase ID: 527064
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C(=O)(N1C(CCNC(=O)C)CCCC1)Nc1cc(Cc2ccccc2)ccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)Nc1cccc(c1)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-18(27)24-14-13-22-12-5-6-15-26(22)23(28)25-21-11-7-10-20(17-21)16-19-8-3-2-4-9-19/h2-4,7-11,17,22H,5-6,12-16H2,1H3,(H,24,27)(H,25,28)
• InChIKey: MUKGGHSYOSNQRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-benzylphenyl)-2-(2-acetamidoethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-benzylphenyl)-2-(2-acetamidoethyl)piperidine-1-carboxamide
• Synonyms: 2-[2-(acetylamino)ethyl]-N-(3-benzylphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.369729
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4085126
• LogD (pH = 7.4): 3.408512
• Log P: 3.4085126
• Molar Refractivity: 113.1995 cm^3
• Polarizability: 42.914856 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 2
• Log P: 2.88
• LOG S: -4.43