1-[1′-(3-phenylacryloyl)spiro[1-benzofuran-3,4′-piperidin]-5-yl]methanamine

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid.

Cinnamic acids and derivatives

Organic compounds

Phenylpropanoids and polyketides

Cinnamic acids and derivatives

Calculated Property

kind Value Source
logP 2.91 ALOGPS
logS -4.4 ALOGPS
Water Solubility 1.38e-02 g/l ALOGPS
logP 2.55 ChemAxon
IUPAC Name (2E)-1-[5-(aminomethyl)-2H-spiro[1-benzofuran-3,4′-piperidine]-1′-yl]-3-phenylprop-2-en-1-one ChemAxon
Traditional IUPAC Name (2E)-1-[5-(aminomethyl)-2H-spiro[1-benzofuran-3,4′-piperidine]-1′-yl]-3-phenylprop-2-en-1-one ChemAxon
Molecular Weight 348.4382 ChemAxon
Monoisotopic Weight 348.183778022 ChemAxon
SMILES NCC1=CC2=C(OCC22CCN(CC2)C(=O)C=CC2=CC=CC=C2)C=C1 ChemAxon
Molecular Formula C22H24N2O2 ChemAxon
InChI InChI=1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/b9-7+ ChemAxon
InChIKey InChIKey=RQWYWHUKHYFIPB-VQHVLOKHSA-N ChemAxon
Polar Surface Area (PSA) 55.56 ChemAxon
Refractivity 104.39 ChemAxon
Polarizability 39.29 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest basic) 9.47 ChemAxon
Physiological Charge 1 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

  • Tryptase alpha/beta-1 : in Human