1-(4-phenylpiperidin-4-yl)hex-4-yn-1-one

C17H21NO — CID 116561927

IUPAC1-(4-phenylpiperidin-4-yl)hex-4-yn-1-one
SMILESCC#CCCC(=O)C1(c2ccccc2)CCNCC1
InChIInChI=1S/C17H21NO/c1-2-3-5-10-16(19)17(11-13-18-14-12-17)15-8-6-4-7-9-15/h4,6-9,18H,5,10-14H2,1H3
InChIKeyQIAZERYSRCBRBS-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.68
Rot. Bonds4

About 1-(4-phenylpiperidin-4-yl)hex-4-yn-1-one

1-(4-phenylpiperidin-4-yl)hex-4-yn-1-one (PubChem CID 116561927) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-(4-phenylpiperidin-4-yl)hex-4-yn-1-one.

Molecular Properties

Compound Name1-(4-phenylpiperidin-4-yl)hex-4-yn-1-one
PubChem CID116561927
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name1-(4-phenylpiperidin-4-yl)hex-4-yn-1-one
SMILESCC#CCCC(=O)C1(c2ccccc2)CCNCC1
InChIInChI=1S/C17H21NO/c1-2-3-5-10-16(19)17(11-13-18-14-12-17)15-8-6-4-7-9-15/h4,6-9,18H,5,10-14H2,1H3
InChIKeyQIAZERYSRCBRBS-UHFFFAOYSA-N
XLogP2.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenyloxan-4-yl)hex-4-yn-1-one
CID 104803194
4-methyl-1-(4-phenylpiperidin-4-yl)pentan-1-one
CID 116561839
4,4,4-trifluoro-1-(4-phenylpiperidin-4-yl)butan-1-one
CID 116561914
1-(1-phenylcyclobutyl)pent-3-yn-1-one
CID 63078433
N,N-diethyl-4-phenylpiperidine-4-carboxamide
CID 22361711
4-(3-aminophenyl)piperidine-4-carboxylic acid
CID 103194003
N-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 103307088
(4-methylphenyl)-(4-phenylpiperidin-4-yl)methanone
CID 116561849
5,5,5-trifluoro-1-(1-phenylcyclopropyl)pentan-1-one
CID 113326829
N-(2-hydroxy-2-methylpropyl)-4-phenylpiperidine-4-carboxamide
CID 65106988
(2R)-3-hydroxy-2-[(4-phenylpiperidine-4-carbonyl)amino]propanoic acid
CID 80756050
N-(3,3-dimethylbutyl)-4-phenylpiperidine-4-carboxamide
CID 115597355

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylpiperidin-4-yl)hex-4-yn-1-one?
The IUPAC name of 1-(4-phenylpiperidin-4-yl)hex-4-yn-1-one (CID 116561927) is 1-(4-phenylpiperidin-4-yl)hex-4-yn-1-one.
What is the SMILES notation for 1-(4-phenylpiperidin-4-yl)hex-4-yn-1-one?
The canonical SMILES for 1-(4-phenylpiperidin-4-yl)hex-4-yn-1-one is CC#CCCC(=O)C1(c2ccccc2)CCNCC1.
What is the InChIKey of 1-(4-phenylpiperidin-4-yl)hex-4-yn-1-one?
The InChIKey is QIAZERYSRCBRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-2-3-5-10-16(19)17(11-13-18-14-12-17)15-8-6-4-7-9-15/h4,6-9,18H,5,10-14H2,1H3.
What are the key properties of 1-(4-phenylpiperidin-4-yl)hex-4-yn-1-one?
1-(4-phenylpiperidin-4-yl)hex-4-yn-1-one has a molecular weight of 255.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylpiperidin-4-yl)hex-4-yn-1-one is sourced from PubChem (CID 116561927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).