1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one

C21H32N2O — CID 119671894

IUPAC1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
SMILESCC(CC(=O)N1CCC(Cc2ccccc2)CC1)C1CCCNC1
InChIInChI=1S/C21H32N2O/c1-17(20-8-5-11-22-16-20)14-21(24)23-12-9-19(10-13-23)15-18-6-3-2-4-7-18/h2-4,6-7,17,19-20,22H,5,8-16H2,1H3
InChIKeyHIHSMLJGKSEYLS-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.49
Rot. Bonds5

About 1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one

1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one (PubChem CID 119671894) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
PubChem CID119671894
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
SMILESCC(CC(=O)N1CCC(Cc2ccccc2)CC1)C1CCCNC1
InChIInChI=1S/C21H32N2O/c1-17(20-8-5-11-22-16-20)14-21(24)23-12-9-19(10-13-23)15-18-6-3-2-4-7-18/h2-4,6-7,17,19-20,22H,5,8-16H2,1H3
InChIKeyHIHSMLJGKSEYLS-UHFFFAOYSA-N
XLogP3.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119671893
1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119765845
1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119399409
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119754539
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119832584
3-piperidin-3-yl-1-thiomorpholin-4-ylbutan-1-one
CID 81043728
1-(4-cyclopentyloxypiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119765244
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119831323
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119780448
N-[(1-benzylpiperidin-4-yl)methyl]-3-piperidin-3-ylbutanamide
CID 119864188
1-(2-phenylmorpholin-4-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119703775
1-[4-(2-methylpropanoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119686669

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one (CID 119671894) is 1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one is CC(CC(=O)N1CCC(Cc2ccccc2)CC1)C1CCCNC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one?
The InChIKey is HIHSMLJGKSEYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-17(20-8-5-11-22-16-20)14-21(24)23-12-9-19(10-13-23)15-18-6-3-2-4-7-18/h2-4,6-7,17,19-20,22H,5,8-16H2,1H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one?
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one has a molecular weight of 328.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one is sourced from PubChem (CID 119671894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).