(2R)-2-amino-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one

• ChemBase ID: 583214
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(C(=O)[C@H](N)C)CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)[C@H](N)C
• InChI: InChI=1S/C15H22N2O2/c1-11-3-5-13(6-4-11)19-14-7-9-17(10-8-14)15(18)12(2)16/h3-6,12,14H,7-10,16H2,1-2H3/t12-/m1/s1
• InChIKey: JFCCPZVOBDFREW-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one
• Synonyms: (2R)-1-[4-(4-methylphenoxy)-1-piperidinyl]-1-oxo-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4228058
• LogD (pH = 7.4): 0.20676042
• Log P: 1.2273308
• Molar Refractivity: 75.1383 cm^3
• Polarizability: 29.50616 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -2.81
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3