1-[4-(AMINOMETHYL)BENZOYL]-5′-FLUORO-1’H-SPIRO[PIPERIDINE-4,2′-QUINAZOLIN]-4′-AMINE

Status : experimental

Chemical Classification

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

N-benzoylpiperidines

Organic compounds

Organoheterocyclic compounds

Piperidines

N-acylpiperidines

Calculated Property

kind Value Source
logP 1.75 ALOGPS
logS -3.7 ALOGPS
Water Solubility 7.87e-02 g/l ALOGPS
logP 1.72 ChemAxon
IUPAC Name 1-[4-(aminomethyl)benzoyl]-5′-fluoro-1’H-spiro[piperidine-4,2′-quinazoline]-4′-amine ChemAxon
Traditional IUPAC Name 1-[4-(aminomethyl)benzoyl]-5′-fluoro-1’H-spiro[piperidine-4,2′-quinazoline]-4′-amine ChemAxon
Molecular Weight 367.42 ChemAxon
Monoisotopic Weight 367.180838556 ChemAxon
SMILES NCC1=CC=C(C=C1)C(=O)N1CCC2(CC1)NC1=CC=CC(F)=C1C(N)=N2 ChemAxon
Molecular Formula C20H22FN5O ChemAxon
InChI InChI=1S/C20H22FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-12,22H2,(H2,23,25) ChemAxon
InChIKey InChIKey=SFPCNWQWKOUNRT-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 96.74 ChemAxon
Refractivity 103.87 ChemAxon
Polarizability 39.06 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 11.7 ChemAxon
pKa (strongest basic) 9.37 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

  • Nitric oxide synthase, inducible : in Human