1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine

C22H28N2O — CID 171279538

IUPAC1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine
SMILESc1ccc(-c2ccc([C@H](C3CCOCC3)N3CCNCC3)cc2)cc1
InChIInChI=1S/C22H28N2O/c1-2-4-18(5-3-1)19-6-8-20(9-7-19)22(21-10-16-25-17-11-21)24-14-12-23-13-15-24/h1-9,21-23H,10-17H2/t22-/m1/s1
InChIKeyJZKFASCOBIEKOB-JOCHJYFZSA-N
MW336.48 g/mol
LogP3.73
Rot. Bonds4

About 1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine

1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine (PubChem CID 171279538) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine
PubChem CID171279538
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine
SMILESc1ccc(-c2ccc([C@H](C3CCOCC3)N3CCNCC3)cc2)cc1
InChIInChI=1S/C22H28N2O/c1-2-4-18(5-3-1)19-6-8-20(9-7-19)22(21-10-16-25-17-11-21)24-14-12-23-13-15-24/h1-9,21-23H,10-17H2/t22-/m1/s1
InChIKeyJZKFASCOBIEKOB-JOCHJYFZSA-N
XLogP3.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine
CID 171279715
4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile
CID 171272527
1-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171290879
1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171272748
1-[cyclobutyl(phenyl)methyl]piperazine
CID 82288990
1-[(R)-oxan-4-yl-(3-phenoxyphenyl)methyl]piperazine
CID 171286975
N,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline
CID 171279360
3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272818
1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171293298
1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171297107
1-[(S)-(5-chlorofuran-2-yl)-(oxan-4-yl)methyl]piperazine
CID 171282481
1-[(R)-(3,5-dimethylphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288161

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine?
The IUPAC name of 1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine (CID 171279538) is 1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine?
The canonical SMILES for 1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine is c1ccc(-c2ccc([C@H](C3CCOCC3)N3CCNCC3)cc2)cc1.
What is the InChIKey of 1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine?
The InChIKey is JZKFASCOBIEKOB-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28N2O/c1-2-4-18(5-3-1)19-6-8-20(9-7-19)22(21-10-16-25-17-11-21)24-14-12-23-13-15-24/h1-9,21-23H,10-17H2/t22-/m1/s1.
What are the key properties of 1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine?
1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine has a molecular weight of 336.48 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine is sourced from PubChem (CID 171279538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).