(3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.

N-benzylpiperidines

Organic compounds

Organoheterocyclic compounds

Piperidines

Benzylpiperidines

Calculated Property

kind Value Source
logP 3.16 ALOGPS
logS -3.7 ALOGPS
Water Solubility 7.37e-02 g/l ALOGPS
logP 2.84 ChemAxon
IUPAC Name (3S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[4-(1H-imidazol-1-yl)phenoxy]piperidine ChemAxon
Traditional IUPAC Name (3S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[4-(imidazol-1-yl)phenoxy]piperidine ChemAxon
Molecular Weight 377.4363 ChemAxon
Monoisotopic Weight 377.173941617 ChemAxon
SMILES [H][C@@]1(CCCN(CC2=CC3=C(OCO3)C=C2)C1)OC1=CC=C(C=C1)N1C=CN=C1 ChemAxon
Molecular Formula C22H23N3O3 ChemAxon
InChI InChI=1S/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/t20-/m0/s1 ChemAxon
InChIKey InChIKey=HHOPJGKEAIIIDF-FQEVSTJZSA-N ChemAxon
Polar Surface Area (PSA) 48.75 ChemAxon
Refractivity 116.08 ChemAxon
Polarizability 41.33 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest basic) 8.16 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 5 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Nitric oxide synthase, inducible : in Human