1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one

C24H26ClN3O — CID 25289401

IUPAC1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCC[C@H](N2CCN(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C24H26ClN3O/c25-21-8-4-9-22(18-21)26-14-16-27(17-15-26)23-10-5-13-28(19-23)24(29)12-11-20-6-2-1-3-7-20/h1-4,6-9,18,23H,5,10,13-17,19H2/t23-/m0/s1
InChIKeyVQSKVOMVSVHBHC-QHCPKHFHSA-N
MW407.95 g/mol
LogP3.50
Rot. Bonds2

About 1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one

1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one (PubChem CID 25289401) has the molecular formula C24H26ClN3O and a molecular weight of 407.95 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
PubChem CID25289401
Molecular FormulaC24H26ClN3O
Molecular Weight407.95 g/mol
Exact Mass407.18
IUPAC Name1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCC[C@H](N2CCN(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C24H26ClN3O/c25-21-8-4-9-22(18-21)26-14-16-27(17-15-26)23-10-5-13-28(19-23)24(29)12-11-20-6-2-1-3-7-20/h1-4,6-9,18,23H,5,10,13-17,19H2/t23-/m0/s1
InChIKeyVQSKVOMVSVHBHC-QHCPKHFHSA-N
XLogP3.50
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 45194665
2-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-oxoacetamide
CID 95713635
1-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-hydroxyethanone
CID 95729472
(1-aminocyclopropyl)-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 95719083
1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 26337291
(3-chloro-4-fluorophenyl)-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 45231780
N-[2-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 42199365
1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one
CID 42520939
[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-ethylpiperidin-4-yl)methanone
CID 45228263
[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 25288378
2-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]acetic acid
CID 62690231
methyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate
CID 74229736

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one (CID 25289401) is 1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one is O=C(C#Cc1ccccc1)N1CCC[C@H](N2CCN(c3cccc(Cl)c3)CC2)C1.
What is the InChIKey of 1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is VQSKVOMVSVHBHC-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26ClN3O/c25-21-8-4-9-22(18-21)26-14-16-27(17-15-26)23-10-5-13-28(19-23)24(29)12-11-20-6-2-1-3-7-20/h1-4,6-9,18,23H,5,10,13-17,19H2/t23-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one?
1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 407.95 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 25289401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).