1-[4-(3-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one

C18H24N4O2 — CID 154803431

IUPAC1-[4-(3-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCNC(c3ccncc3)C2)CC1
InChIInChI=1S/C18H24N4O2/c1-2-17(23)21-10-5-15(6-11-21)18(24)22-12-9-20-16(13-22)14-3-7-19-8-4-14/h2-4,7-8,15-16,20H,1,5-6,9-13H2
InChIKeyLVKXZQBFJADAFK-UHFFFAOYSA-N
MW328.42 g/mol
LogP0.98
Rot. Bonds3

About 1-[4-(3-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one

1-[4-(3-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 154803431) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-[4-(3-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(3-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID154803431
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name1-[4-(3-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCNC(c3ccncc3)C2)CC1
InChIInChI=1S/C18H24N4O2/c1-2-17(23)21-10-5-15(6-11-21)18(24)22-12-9-20-16(13-22)14-3-7-19-8-4-14/h2-4,7-8,15-16,20H,1,5-6,9-13H2
InChIKeyLVKXZQBFJADAFK-UHFFFAOYSA-N
XLogP0.98
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(pyridine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 152798944
1-[4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166405547
1-[4-(3-ethyl-4-phenylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411061
1-[4-(2-pyridin-4-ylmorpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 110102575
1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412778
piperazin-1-yl-(1-pyridin-4-ylpiperidin-4-yl)methanone;trihydrochloride
CID 22721820
phenyl 4-(1-prop-2-enoylpiperidine-4-carbonyl)piperazine-1-carboxylate
CID 166411037
[1-(oxolane-2-carbonyl)piperidin-4-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 91838125
(E)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one
CID 110478117
1-[4-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412693
1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 60953087
(3-aminopyrrolidin-1-yl)-(1-pyridin-4-ylpiperidin-4-yl)methanone;hydrochloride
CID 22721764

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(3-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one (CID 154803431) is 1-[4-(3-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(3-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(3-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)N2CCNC(c3ccncc3)C2)CC1.
What is the InChIKey of 1-[4-(3-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is LVKXZQBFJADAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-2-17(23)21-10-5-15(6-11-21)18(24)22-12-9-20-16(13-22)14-3-7-19-8-4-14/h2-4,7-8,15-16,20H,1,5-6,9-13H2.
What are the key properties of 1-[4-(3-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?
1-[4-(3-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 328.42 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154803431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).