ISDA: 9ID1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I28

IUPAC Name: piperazin-1-yl(pyridin-4-yl)methanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccncc1)N1CCNCC1

InChI: InChI=1S/C10H13N3O/c14-10(9-1-3-11-4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2

InChI Key: YLYAETTZHAUHNX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H13 N3 O

Molecular weight: 191.230

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	piperazin-1-yl(pyridin-4-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H13N3O/c14-10(9-1-3-11-4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2
InChIKey	InChI	1.06	YLYAETTZHAUHNX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(N1CCNCC1)c2ccncc2
SMILES	CACTVS	3.385	O=C(N1CCNCC1)c2ccncc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cnccc1C(=O)N2CCNCC2
SMILES	OpenEye OEToolkits	2.0.7	c1cnccc1C(=O)N2CCNCC2

Chemical Database Mapping