[(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride

C16H27Cl3N4O — CID 119901139

IUPAC[(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride
SMILESCl.Cl.Cl.O=C([C@@H]1CCCCN1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C16H24N4O.3ClH/c21-16(15-6-2-4-8-18-15)20-11-9-19(10-12-20)13-14-5-1-3-7-17-14;;;/h1,3,5,7,15,18H,2,4,6,8-13H2;3*1H/t15-;;;/m0.../s1
InChIKeyGLHYNMNRAZXLMA-CFZZCFLMSA-N
MW397.78 g/mol
LogP2.13
Rot. Bonds3

About [(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride

[(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride (PubChem CID 119901139) has the molecular formula C16H27Cl3N4O and a molecular weight of 397.78 g/mol. Its IUPAC name is [(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride.

Molecular Properties

Compound Name[(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride
PubChem CID119901139
Molecular FormulaC16H27Cl3N4O
Molecular Weight397.78 g/mol
Exact Mass396.13
IUPAC Name[(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride
SMILESCl.Cl.Cl.O=C([C@@H]1CCCCN1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C16H24N4O.3ClH/c21-16(15-6-2-4-8-18-15)20-11-9-19(10-12-20)13-14-5-1-3-7-17-14;;;/h1,3,5,7,15,18H,2,4,6,8-13H2;3*1H/t15-;;;/m0.../s1
InChIKeyGLHYNMNRAZXLMA-CFZZCFLMSA-N
XLogP2.13
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 60940163
piperidin-3-yl-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 60940276
[4-(2-phenoxyethyl)piperazin-1-yl]-piperidin-2-ylmethanone;dihydrochloride
CID 119832969
piperidin-2-yl-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 60937029
[(1S,2S)-2-aminocyclopentyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 124510940
(4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 119399417
[(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 94474525
(1,1-dioxothiolan-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 56809428
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone
CID 119838880
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 119838937
(4-benzylpiperazin-1-yl)-[1-(pyridin-2-ylmethyl)piperidin-3-yl]methanone
CID 4551047
[1-(benzenesulfonyl)piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 55447550

Frequently Asked Questions

What is the IUPAC name of [(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride?
The IUPAC name of [(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride (CID 119901139) is [(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride.
What is the SMILES notation for [(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride?
The canonical SMILES for [(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride is Cl.Cl.Cl.O=C([C@@H]1CCCCN1)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of [(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride?
The InChIKey is GLHYNMNRAZXLMA-CFZZCFLMSA-N. The full InChI is InChI=1S/C16H24N4O.3ClH/c21-16(15-6-2-4-8-18-15)20-11-9-19(10-12-20)13-14-5-1-3-7-17-14;;;/h1,3,5,7,15,18H,2,4,6,8-13H2;3*1H/t15-;;;/m0.../s1.
What are the key properties of [(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride?
[(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride has a molecular weight of 397.78 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride is sourced from PubChem (CID 119901139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).