2-(4-methylpiperazin-1-yl)cyclohexanol

ID: ALA2261809

Cas Number: 100696-05-7

PubChem CID: 13447993

Max Phase: Preclinical

Molecular Formula: C11H22N2O

Molecular Weight: 198.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C2CCCCC2O)CC1

Standard InChI:  InChI=1S/C11H22N2O/c1-12-6-8-13(9-7-12)10-4-2-3-5-11(10)14/h10-11,14H,2-9H2,1H3

Standard InChI Key:  XNPIZFXPYIILPL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.6094   -9.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6094  -10.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3147  -10.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0200  -10.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0200   -9.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3147   -8.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3147   -7.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7289   -8.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320   -9.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1388   -8.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1454   -8.0152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4391   -7.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7261   -8.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8559   -7.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  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
 11 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2261809

   2-(4-Methylpiperazin-1-yl)cyclohexan-1-ol

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: 198.31

Molecular Weight (Monoisotopic): 198.1732

AlogP: 0.54

#Rotatable Bonds: 1

Polar Surface Area: 26.71

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.75

CX LogP: 0.76

CX LogD: -0.61

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.67

Np Likeness Score: 0.13

References

1. Agarwal A, Awasthi SK, Murthy PK.  (2011)  In vivo antifilarial activity of some cyclic and acylic alcohols,  20  (4): [10.1007/s00044-010-9331-4]

Source

Source(1):

• Scientific Literature