1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone

C18H21N2O+ — CID 6953798

IUPAC1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone
SMILESO=C(C[NH+]1CCCC[C@@H]1c1cccnc1)c1ccccc1
InChIInChI=1S/C18H20N2O/c21-18(15-7-2-1-3-8-15)14-20-12-5-4-10-17(20)16-9-6-11-19-13-16/h1-3,6-9,11,13,17H,4-5,10,12,14H2/p+1/t17-/m1/s1
InChIKeyWLGJLFCYTIYRST-QGZVFWFLSA-O
MW281.38 g/mol
LogP2.07
Rot. Bonds4

About 1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone

1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone (PubChem CID 6953798) has the molecular formula C18H21N2O+ and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone
PubChem CID6953798
Molecular FormulaC18H21N2O+
Molecular Weight281.38 g/mol
Exact Mass281.16
IUPAC Name1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone
SMILESO=C(C[NH+]1CCCC[C@@H]1c1cccnc1)c1ccccc1
InChIInChI=1S/C18H20N2O/c21-18(15-7-2-1-3-8-15)14-20-12-5-4-10-17(20)16-9-6-11-19-13-16/h1-3,6-9,11,13,17H,4-5,10,12,14H2/p+1/t17-/m1/s1
InChIKeyWLGJLFCYTIYRST-QGZVFWFLSA-O
XLogP2.07
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol
CID 7069901
[(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate
CID 11897713
3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine
CID 7069756
1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclopentan-1-ol
CID 7327774
[(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate
CID 7327868
1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol
CID 4286975
N-[1,1,1,3,3,3-hexafluoro-2-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]propan-2-yl]acetamide
CID 7123651
3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine
CID 7002364
3-[(2S)-1-[3-(3-methoxyphenoxy)propyl]piperidin-1-ium-2-yl]pyridine
CID 8016665
1-phenyl-2-pyrrolidin-1-ium-1-ylethanone bromide
CID 140582432
3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine
CID 7069746
3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine
CID 11881716

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone?
The IUPAC name of 1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone (CID 6953798) is 1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone is O=C(C[NH+]1CCCC[C@@H]1c1cccnc1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone?
The InChIKey is WLGJLFCYTIYRST-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H20N2O/c21-18(15-7-2-1-3-8-15)14-20-12-5-4-10-17(20)16-9-6-11-19-13-16/h1-3,6-9,11,13,17H,4-5,10,12,14H2/p+1/t17-/m1/s1.
What are the key properties of 1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone?
1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone has a molecular weight of 281.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone is sourced from PubChem (CID 6953798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).