1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one

C25H34N4O — CID 45189885

IUPAC1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one
SMILESO=C(CCC1CCCN(Cc2cccnc2)C1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H34N4O/c30-25(29-16-14-27(15-17-29)19-22-6-2-1-3-7-22)11-10-23-9-5-13-28(20-23)21-24-8-4-12-26-18-24/h1-4,6-8,12,18,23H,5,9-11,13-17,19-21H2
InChIKeyVVISKCLLOHHJGG-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.42
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one

1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one (PubChem CID 45189885) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one
PubChem CID45189885
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one
SMILESO=C(CCC1CCCN(Cc2cccnc2)C1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H34N4O/c30-25(29-16-14-27(15-17-29)19-22-6-2-1-3-7-22)11-10-23-9-5-13-28(20-23)21-24-8-4-12-26-18-24/h1-4,6-8,12,18,23H,5,9-11,13-17,19-21H2
InChIKeyVVISKCLLOHHJGG-UHFFFAOYSA-N
XLogP3.42
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperazin-1-yl)-3-(1-propylpiperidin-3-yl)propan-1-one
CID 45196701
1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
CID 28767056
1-(4-benzylpiperazin-1-yl)-3-[1-[(2-methylphenyl)methyl]piperidin-3-yl]propan-1-one
CID 45184042
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one
CID 45188039
1-(4-benzylpiperazin-1-yl)-3-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
CID 45187773
1-(4-benzylpiperazin-1-yl)-3-[1-(cyclopentene-1-carbonyl)piperidin-3-yl]propan-1-one
CID 45205436
1-(4-benzylpiperazin-1-yl)-3-(1-piperidin-4-ylpiperidin-3-yl)propan-1-one;dihydrochloride
CID 154899721
1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-(2-fluorobenzoyl)piperidin-3-yl]propan-1-one
CID 26398707
1-(4-benzylpiperazin-1-yl)-3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]propan-1-one
CID 45184157
3-[(3R)-1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 97270149
1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid
CID 90483423

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one (CID 45189885) is 1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one is O=C(CCC1CCCN(Cc2cccnc2)C1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one?
The InChIKey is VVISKCLLOHHJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O/c30-25(29-16-14-27(15-17-29)19-22-6-2-1-3-7-22)11-10-23-9-5-13-28(20-23)21-24-8-4-12-26-18-24/h1-4,6-8,12,18,23H,5,9-11,13-17,19-21H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one?
1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one has a molecular weight of 406.57 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one is sourced from PubChem (CID 45189885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).