ISDA: 9PA3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CHE

IUPAC Name: 3-[1-(piperidin-1-yl)cyclohexyl]phenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C2(N3CCCCC3)CCCCC2)cc1

InChI: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2

InChI Key: JTJMJGYZQZDUJJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H25 N O

Molecular weight: 259.386

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3-[1-(piperidin-1-yl)cyclohexyl]phenol
OpenEye OEToolkits	3.1.0.0	3-(1-piperidin-1-ylcyclohexyl)phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1cccc(c1)C1(CCCCC1)N1CCCCC1
InChI	InChI	1.06	InChI=1S/C17H25NO/c19-16-9-7-8-15(14-16)17(10-3-1-4-11-17)18-12-5-2-6-13-18/h7-9,14,19H,1-6,10-13H2
InChIKey	InChI	1.06	AMSXTZUCNOKUEN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cccc(c1)C2(CCCCC2)N3CCCCC3
SMILES	CACTVS	3.385	Oc1cccc(c1)C2(CCCCC2)N3CCCCC3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)O)C2(CCCCC2)N3CCCCC3
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)O)C2(CCCCC2)N3CCCCC3

Chemical Database Mapping

Database	Reference ID
PubChem	133277