1-[(3S)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone

C25H32N3O2+ — CID 9041257

IUPAC1-[(3S)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1
InChIInChI=1S/C25H31N3O2/c1-20(29)28-14-8-13-23(19-28)25(30)27-17-15-26(16-18-27)24(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,23-24H,8,13-19H2,1H3/p+1/t23-/m0/s1
InChIKeyPEXPSQKPCGPNHD-QHCPKHFHSA-O
MW406.55 g/mol
LogP1.76
Rot. Bonds4

About 1-[(3S)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone

1-[(3S)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone (PubChem CID 9041257) has the molecular formula C25H32N3O2+ and a molecular weight of 406.55 g/mol. Its IUPAC name is 1-[(3S)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone
PubChem CID9041257
Molecular FormulaC25H32N3O2+
Molecular Weight406.55 g/mol
Exact Mass406.25
IUPAC Name1-[(3S)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1
InChIInChI=1S/C25H31N3O2/c1-20(29)28-14-8-13-23(19-28)25(30)27-17-15-26(16-18-27)24(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,23-24H,8,13-19H2,1H3/p+1/t23-/m0/s1
InChIKeyPEXPSQKPCGPNHD-QHCPKHFHSA-O
XLogP1.76
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone
CID 9041261
1-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 110686098
1-[4-(1-acetylpiperidine-3-carbonyl)piperazin-1-yl]ethanone
CID 110686076
(4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 7762308
1-[3-[4-(hydroxymethyl)-4-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 146087913
benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504
(4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 6962398
1-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)piperidin-1-yl]ethanone
CID 72863540
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone
CID 6988523
(3R)-N-phenyl-3-(piperidine-1-carbonyl)piperidine-1-carboxamide
CID 8868811
1-acetyl-N-benzyl-N-methylpiperidine-3-carboxamide
CID 110686080
(1-benzhydrylazetidin-3-yl)-piperidin-1-ylmethanone
CID 131875139

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone (CID 9041257) is 1-[(3S)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone is CC(=O)N1CCC[C@H](C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1.
What is the InChIKey of 1-[(3S)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is PEXPSQKPCGPNHD-QHCPKHFHSA-O. The full InChI is InChI=1S/C25H31N3O2/c1-20(29)28-14-8-13-23(19-28)25(30)27-17-15-26(16-18-27)24(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,23-24H,8,13-19H2,1H3/p+1/t23-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone?
1-[(3S)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 406.55 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 9041257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).