1-benzylpiperidin-3-one;hydrate

C12H17NO2 — CID 144851326

IUPAC1-benzylpiperidin-3-one;hydrate
SMILESO.O=C1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C12H15NO.H2O/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;/h1-3,5-6H,4,7-10H2;1H2
InChIKeyHHBUJIOBECBVHY-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.03
Rot. Bonds2

About 1-benzylpiperidin-3-one;hydrate

1-benzylpiperidin-3-one;hydrate (PubChem CID 144851326) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-benzylpiperidin-3-one;hydrate.

Molecular Properties

Compound Name1-benzylpiperidin-3-one;hydrate
PubChem CID144851326
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-benzylpiperidin-3-one;hydrate
SMILESO.O=C1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C12H15NO.H2O/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;/h1-3,5-6H,4,7-10H2;1H2
InChIKeyHHBUJIOBECBVHY-UHFFFAOYSA-N
XLogP1.03
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzylpiperidin-3-one;ethene
CID 153347429
1-(4-phenylbutyl)piperidin-3-one
CID 114333663
2-benzyl-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
CID 142634815
(NE)-N-(1-benzylpiperidin-3-ylidene)hydroxylamine
CID 55027612
1-benzylazepane
CID 10954328
3,7,11-tribenzyl-3,7,11-triazabicyclo[11.2.2]heptadeca-1(15),13,16-triene
CID 101181237
1-benzylpiperidin-4-one;butane
CID 70571840
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzylpyrrolidine;propane
CID 143692089
1-benzyl-3-(hydroxymethyl)piperidin-3-ol;7-benzyl-1-oxa-7-azaspiro[2.5]octane;1-benzylpiperidin-3-one;3-(hydroxymethyl)piperidin-3-ol
CID 158546899
magnesium;1-benzyl-3-methylpyrrolidin-3-ol;1-benzylpyrrolidin-3-one;carbanide;bromide
CID 158554768
(3Z,4E)-1-benzyl-3,4-di(ethylidene)piperidine
CID 10911293

Frequently Asked Questions

What is the IUPAC name of 1-benzylpiperidin-3-one;hydrate?
The IUPAC name of 1-benzylpiperidin-3-one;hydrate (CID 144851326) is 1-benzylpiperidin-3-one;hydrate.
What is the SMILES notation for 1-benzylpiperidin-3-one;hydrate?
The canonical SMILES for 1-benzylpiperidin-3-one;hydrate is O.O=C1CCCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzylpiperidin-3-one;hydrate?
The InChIKey is HHBUJIOBECBVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.H2O/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;/h1-3,5-6H,4,7-10H2;1H2.
What are the key properties of 1-benzylpiperidin-3-one;hydrate?
1-benzylpiperidin-3-one;hydrate has a molecular weight of 207.27 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpiperidin-3-one;hydrate is sourced from PubChem (CID 144851326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).