LOTUS: Natural Products Online

Q104375987

[object Object]

Name	2-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-4-ol
Wikidata	Q104375987
Mol. formula	C14H21NO2
CAS registry number	-
Mol. weight	235.3226

Representations

Temporary LOTUS id	LTS0172607
Name	2-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-4-ol
Canonical SMILES	CN1CCC(O)CC1CC(O)c1ccccc1
2D SMILES	CN1CCC(O)CC1CC(O)c1ccccc1
IUPAC name	2-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-4-ol
InChI	InChI=1S/C14H21NO2/c1-15-8-7-13(16)9-12(15)10-14(17)11-5-3-2-4-6-11/h2-6,12-14,16-17H,7-10H2,1H3
InChIKey	QGPUVHJCWMROIW-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	c1ccc(cc1)CCC2NCCCC2

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Crassulaceae	Sedum	Sedum acre

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Crassulaceae	Sedum	Sedum acre

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Crassulaceae	Sedum	Sedum acre

Chemical ontology

Pathway	Superclass	Class
Alkaloids	Lysine alkaloids	Piperidine alkaloids

Molecular Properties

Total atom number	38
Heavy atom number	17
Bond count	18
Number of carbons	14
Minimal number of rings	2
Maximal number of rings	2

Molecular Descriptors

NP-likeness score	1
Alogp	0.92
Alogp2	0.84
Apol	41.3467
Bpol	24.9373
EccentricConnectivityIndexDescriptor	255
FmfDescriptor	0.8235
Fsp3	0.5714
FragmentComplexityDescriptor	1249.03
PetitjeanNumber	0.4444
LipinskiRuleOf5Failures	0
WienerPathNumber	540
Xlogp	1.396
ZagrebIndex	84
TopoPSA	43.7