1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Styrenes

Organic compounds

Benzenoids

Benzene and substituted derivatives

Styrenes

Calculated Property

kind Value Source
logP 3.39 ALOGPS
logS -3.8 ALOGPS
Water Solubility 6.98e-02 g/l ALOGPS
logP 2.86 ChemAxon
IUPAC Name 1-[(E)-2-(4-chlorophenyl)ethenesulfonyl]-4-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}piperazine ChemAxon
Traditional IUPAC Name 1-[(E)-2-(4-chlorophenyl)ethenesulfonyl]-4-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}piperazine ChemAxon
Molecular Weight 461.02 ChemAxon
Monoisotopic Weight 460.169974589 ChemAxon
SMILES ClC1=CC=C(C=CS(=O)(=O)N2CCN(CC3CCN(CC3)C3=CC=NC=C3)CC2)C=C1 ChemAxon
Molecular Formula C23H29ClN4O2S ChemAxon
InChI InChI=1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2/b18-9+ ChemAxon
InChIKey InChIKey=ZOSSOFIFNGGDKG-GIJQJNRQSA-N ChemAxon
Polar Surface Area (PSA) 56.75 ChemAxon
Refractivity 127.25 ChemAxon
Polarizability 50.34 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest basic) 8.75 ChemAxon
Physiological Charge 2 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Coagulation factor X : in Human