[1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone

C22H31N5O — CID 45216946

IUPAC[1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cn(C2CCCN(CCCc3ccccc3)C2)nn1)N1CCCCC1
InChIInChI=1S/C22H31N5O/c28-22(26-15-5-2-6-16-26)21-18-27(24-23-21)20-12-8-14-25(17-20)13-7-11-19-9-3-1-4-10-19/h1,3-4,9-10,18,20H,2,5-8,11-17H2
InChIKeyLJAAEGYWANWFNW-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.17
Rot. Bonds6

About [1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone

[1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 45216946) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is [1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
PubChem CID45216946
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name[1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cn(C2CCCN(CCCc3ccccc3)C2)nn1)N1CCCCC1
InChIInChI=1S/C22H31N5O/c28-22(26-15-5-2-6-16-26)21-18-27(24-23-21)20-12-8-14-25(17-20)13-7-11-19-9-3-1-4-10-19/h1,3-4,9-10,18,20H,2,5-8,11-17H2
InChIKeyLJAAEGYWANWFNW-UHFFFAOYSA-N
XLogP3.17
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-1-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]triazole-4-carboxamide
CID 26351057
N-(3-hydroxypropyl)-1-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]triazole-4-carboxamide
CID 26344410
[1-[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 42168076
[1-[1-(3-phenylprop-2-enyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 74780580
[1-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42319702
piperidin-1-yl-[1-[1-(pyridin-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone
CID 45167027
[1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 45237482
azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone
CID 2930874
[1-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45165944
[1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 26351120
[1-(1-cyclopentylpiperidin-3-yl)triazol-4-yl]-piperidin-1-ylmethanone
CID 45215437
[1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42112383

Frequently Asked Questions

What is the IUPAC name of [1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone (CID 45216946) is [1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone is O=C(c1cn(C2CCCN(CCCc3ccccc3)C2)nn1)N1CCCCC1.
What is the InChIKey of [1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is LJAAEGYWANWFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c28-22(26-15-5-2-6-16-26)21-18-27(24-23-21)20-12-8-14-25(17-20)13-7-11-19-9-3-1-4-10-19/h1,3-4,9-10,18,20H,2,5-8,11-17H2.
What are the key properties of [1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
[1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 381.52 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 45216946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).