1-(2-methoxyacetyl)-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide

• ChemBase ID: 680230
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)COC)CC(C(=O)NCc2cc(c3ccccc3)ccc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-27-16-21(25)24-12-6-11-20(15-24)22(26)23-14-17-7-5-10-19(13-17)18-8-3-2-4-9-18/h2-5,7-10,13,20H,6,11-12,14-16H2,1H3,(H,23,26)
• InChIKey: QWCHKNVKCRCLQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyacetyl)-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methoxyacetyl)-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
• Synonyms: N-(3-biphenylylmethyl)-1-(methoxyacetyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.725825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2603922
• LogD (pH = 7.4): 2.2603922
• Log P: 2.2603922
• Molar Refractivity: 105.4083 cm^3
• Polarizability: 42.07528 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -3.91
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6