1-{2-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 577388
• Molecular Formular: C22H25NO3
• Molecular Mass: 351.4388
• Monoisotopic Mass: 351.18344367
• SMILES: C(=O)(N1CC(Cc2ccccc2)(CO)CCC1)c1c(C(=O)C)cccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccccc1C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C22H25NO3/c1-17(25)19-10-5-6-11-20(19)21(26)23-13-7-12-22(15-23,16-24)14-18-8-3-2-4-9-18/h2-6,8-11,24H,7,12-16H2,1H3
• InChIKey: OXLOVBXMDJGELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{2-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl}ethanone
• Synonyms: 1-(2-{[3-benzyl-3-(hydroxymethyl)-1-piperidinyl]carbonyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.919733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.719827
• LogD (pH = 7.4): 2.719827
• Log P: 2.719827
• Molar Refractivity: 102.815 cm^3
• Polarizability: 39.27134 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.8
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5