3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one

C18H24N4O — CID 67619627

IUPAC3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCC(CCn2nccn2)CC1
InChIInChI=1S/C18H24N4O/c23-18(7-6-16-4-2-1-3-5-16)21-13-8-17(9-14-21)10-15-22-19-11-12-20-22/h1-5,11-12,17H,6-10,13-15H2
InChIKeyQAFZDMQPINHUTD-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.54
Rot. Bonds6

About 3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one

3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one (PubChem CID 67619627) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one
PubChem CID67619627
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCC(CCn2nccn2)CC1
InChIInChI=1S/C18H24N4O/c23-18(7-6-16-4-2-1-3-5-16)21-13-8-17(9-14-21)10-15-22-19-11-12-20-22/h1-5,11-12,17H,6-10,13-15H2
InChIKeyQAFZDMQPINHUTD-UHFFFAOYSA-N
XLogP2.54
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 18928760
1-[4-[2-[2-(2-chlorobenzoyl)imidazol-1-yl]ethyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 18928699
1-[4-[2-(5-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 67753529
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 114801409
1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one;1-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 67753486
1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 6930824
3-cyclohexyl-1-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one
CID 55916326
6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one
CID 70078879
7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one
CID 70078088
1-(4-cyclopropylpiperazin-1-yl)-3-phenylpropan-1-one
CID 110708530
2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone
CID 19961796
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one (CID 67619627) is 3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one is O=C(CCc1ccccc1)N1CCC(CCn2nccn2)CC1.
What is the InChIKey of 3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one?
The InChIKey is QAFZDMQPINHUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c23-18(7-6-16-4-2-1-3-5-16)21-13-8-17(9-14-21)10-15-22-19-11-12-20-22/h1-5,11-12,17H,6-10,13-15H2.
What are the key properties of 3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one?
3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one has a molecular weight of 312.42 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 67619627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).