1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]but-2-yn-1-one

C22H21NO2 — CID 25485299

IUPAC1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C22H21NO2/c1-2-7-21(24)23-15-6-10-20(16-23)22(25)19-13-11-18(12-14-19)17-8-4-3-5-9-17/h3-5,8-9,11-14,20H,6,10,15-16H2,1H3/t20-/m1/s1
InChIKeyJZZIRLSQKQRNJB-HXUWFJFHSA-N
MW331.42 g/mol
LogP3.80
Rot. Bonds3

About 1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]but-2-yn-1-one

1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]but-2-yn-1-one (PubChem CID 25485299) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]but-2-yn-1-one
PubChem CID25485299
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C22H21NO2/c1-2-7-21(24)23-15-6-10-20(16-23)22(25)19-13-11-18(12-14-19)17-8-4-3-5-9-17/h3-5,8-9,11-14,20H,6,10,15-16H2,1H3/t20-/m1/s1
InChIKeyJZZIRLSQKQRNJB-HXUWFJFHSA-N
XLogP3.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-phenylphenyl)-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]methanone
CID 42356484
(3R)-N-tert-butyl-3-(4-phenylbenzoyl)piperidine-1-carboxamide
CID 25383194
(3S)-N-tert-butyl-3-(4-phenylbenzoyl)piperidine-1-carboxamide
CID 25383197
(4-phenylphenyl)-[(3R)-1-(thiophene-3-carbonyl)piperidin-3-yl]methanone
CID 42306915
3-methylsulfanyl-1-[(3S)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
CID 42309527
[(3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone
CID 25488367
1-[4-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 42347424
[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone
CID 45205195
[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone
CID 45209504
4-(1-benzoylpiperidine-3-carbonyl)benzonitrile
CID 142430135
cyclopentyl-(4-phenylphenyl)methanone
CID 43337740
[(3R)-1-(1H-imidazole-5-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone
CID 42454203

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]but-2-yn-1-one (CID 25485299) is 1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of 1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]but-2-yn-1-one?
The InChIKey is JZZIRLSQKQRNJB-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21NO2/c1-2-7-21(24)23-15-6-10-20(16-23)22(25)19-13-11-18(12-14-19)17-8-4-3-5-9-17/h3-5,8-9,11-14,20H,6,10,15-16H2,1H3/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]but-2-yn-1-one?
1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]but-2-yn-1-one has a molecular weight of 331.42 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 25485299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).