1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C19H26N4O2 — CID 96573249

IUPAC1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCC[C@@H]1CCc1ccc(O)cc1
InChIInChI=1S/C19H26N4O2/c24-18-10-7-16(8-11-18)6-9-17-4-1-2-13-23(17)19(25)5-3-12-22-15-20-14-21-22/h7-8,10-11,14-15,17,24H,1-6,9,12-13H2/t17-/m1/s1
InChIKeyQOQYRPGCJPIQOQ-QGZVFWFLSA-N
MW342.44 g/mol
LogP2.78
Rot. Bonds7

About 1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 96573249) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID96573249
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCC[C@@H]1CCc1ccc(O)cc1
InChIInChI=1S/C19H26N4O2/c24-18-10-7-16(8-11-18)6-9-17-4-1-2-13-23(17)19(25)5-3-12-22-15-20-14-21-22/h7-8,10-11,14-15,17,24H,1-6,9,12-13H2/t17-/m1/s1
InChIKeyQOQYRPGCJPIQOQ-QGZVFWFLSA-N
XLogP2.78
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 96578134
1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95315184
1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 43421122
1-[(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 96580901
1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95283925
1-[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 96579347
1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95980469
1-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 46988256
1-[3-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 46990239
(2S)-2-methyl-1-[(2R)-2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 92582374
2-methyl-1-[2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 46957978
[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 97139701

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 96573249) is 1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1CCCC[C@@H]1CCc1ccc(O)cc1.
What is the InChIKey of 1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is QOQYRPGCJPIQOQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H26N4O2/c24-18-10-7-16(8-11-18)6-9-17-4-1-2-13-23(17)19(25)5-3-12-22-15-20-14-21-22/h7-8,10-11,14-15,17,24H,1-6,9,12-13H2/t17-/m1/s1.
What are the key properties of 1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 342.44 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 96573249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).