1-methylpiperidin-4-yl benzo[d][1,3]dioxole-5-carboxylate hydrochloride

ID: ALA3274992

Cas Number: 64219-74-5

PubChem CID: 12403535

Max Phase: Preclinical

Molecular Formula: C14H18ClNO4

Molecular Weight: 263.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC(OC(=O)c2ccc3c(c2)OCO3)CC1.Cl

Standard InChI:  InChI=1S/C14H17NO4.ClH/c1-15-6-4-11(5-7-15)19-14(16)10-2-3-12-13(8-10)18-9-17-12;/h2-3,8,11H,4-7,9H2,1H3;1H

Standard InChI Key:  HHTGSYBNYQBZDR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.2693   -4.1643    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7022   -4.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3982   -4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3618   -3.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6313   -3.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9359   -3.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9709   -4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571   -3.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2756   -4.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449   -4.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   -4.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5096   -3.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -4.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989   -6.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -5.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633   -5.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -5.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -4.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742   -5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909   -6.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 13 17  1  0
 16 14  1  0
 14 15  2  0
 15 11  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
M  END

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: 263.29

Molecular Weight (Monoisotopic): 263.1158

AlogP: 1.67

#Rotatable Bonds: 2

Polar Surface Area: 48.00

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.69

CX LogP: 1.63

CX LogD: 0.32

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: -0.14

References

1. Waters JA..  (1977)  Heterocyclic and piperonylic acid esters of 1-methyl-4-piperidinol as analgesics.,  20  (11): [PMID:199728] [10.1021/jm00221a027]

Source

Source(1):

• Scientific Literature