1-benzyl-3-(1-hydroxy-2-methylpropyl)piperidin-2-one

ID: ALA2270832

Cas Number: 259730-23-9

PubChem CID: 76323320

Max Phase: Preclinical

Molecular Formula: C16H23NO2

Molecular Weight: 261.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C(O)C1CCCN(Cc2ccccc2)C1=O

Standard InChI:  InChI=1S/C16H23NO2/c1-12(2)15(18)14-9-6-10-17(16(14)19)11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15,18H,6,9-11H2,1-2H3

Standard InChI Key:  ZZPJWLBFORLGJH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.6796   -2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -3.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -3.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933   -2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -1.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995   -1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -3.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -3.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218   -2.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -1.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6294   -1.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373   -2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376   -3.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448   -1.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2270832

   3-(1-Hydroxy-2-methylpropyl)-1-(phenylmethyl)-2-piperidinone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 261.37

Molecular Weight (Monoisotopic): 261.1729

AlogP: 2.44

#Rotatable Bonds: 4

Polar Surface Area: 40.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.38

CX LogD: 2.38

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.90

Np Likeness Score: -0.19

References

1. TSUKADA H, YAMADA N, HASHIMOTO K, TANIGUCHI E, KUWANO E.  (2001)  Inhibitory Activity of N-Substituted-2-piperidones with a 1, 4-Benzodioxan Ring on Germination of Barnyardgrass,  26  (2): [10.1584/jpestics.26.143]

Source

Source(1):

• Scientific Literature