1-(2-hydroxyacetyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 693301
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: N1(C(=O)CO)CCC(C(=O)Nc2c(c3cc(OC)ccc3)cccc2)CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)C(=O)Nc1ccccc1c1cccc(c1)OC
• InChI: InChI=1S/C21H24N2O4/c1-27-17-6-4-5-16(13-17)18-7-2-3-8-19(18)22-21(26)15-9-11-23(12-10-15)20(25)14-24/h2-8,13,15,24H,9-12,14H2,1H3,(H,22,26)
• InChIKey: BHYHIAOYEKBKAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyacetyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-hydroxyacetyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-glycoloyl-N-(3'-methoxybiphenyl-2-yl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1720295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5967824
• LogD (pH = 7.4): 1.5967817
• Log P: 1.5967824
• Molar Refractivity: 104.2201 cm^3
• Polarizability: 40.81754 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.73
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5