(3S)-1-benzyl-3-(4-phenylphenoxy)piperidine-3-carboxylic acid

C25H25NO3 — CID 124584164

IUPAC(3S)-1-benzyl-3-(4-phenylphenoxy)piperidine-3-carboxylic acid
SMILESO=C(O)[C@]1(Oc2ccc(-c3ccccc3)cc2)CCCN(Cc2ccccc2)C1
InChIInChI=1S/C25H25NO3/c27-24(28)25(16-7-17-26(19-25)18-20-8-3-1-4-9-20)29-23-14-12-22(13-15-23)21-10-5-2-6-11-21/h1-6,8-15H,7,16-19H2,(H,27,28)/t25-/m0/s1
InChIKeyLIAYWAJSEZVIMU-VWLOTQADSA-N
MW387.48 g/mol
LogP4.85
Rot. Bonds6

About (3S)-1-benzyl-3-(4-phenylphenoxy)piperidine-3-carboxylic acid

(3S)-1-benzyl-3-(4-phenylphenoxy)piperidine-3-carboxylic acid (PubChem CID 124584164) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is (3S)-1-benzyl-3-(4-phenylphenoxy)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-benzyl-3-(4-phenylphenoxy)piperidine-3-carboxylic acid
PubChem CID124584164
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name(3S)-1-benzyl-3-(4-phenylphenoxy)piperidine-3-carboxylic acid
SMILESO=C(O)[C@]1(Oc2ccc(-c3ccccc3)cc2)CCCN(Cc2ccccc2)C1
InChIInChI=1S/C25H25NO3/c27-24(28)25(16-7-17-26(19-25)18-20-8-3-1-4-9-20)29-23-14-12-22(13-15-23)21-10-5-2-6-11-21/h1-6,8-15H,7,16-19H2,(H,27,28)/t25-/m0/s1
InChIKeyLIAYWAJSEZVIMU-VWLOTQADSA-N
XLogP4.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-benzylpiperidine-3-carboxamide
CID 60795458
1-benzyl-3-(methylamino)piperidine-3-carboxylic acid
CID 43753689
1-benzyl-3-methylpiperidin-3-ol
CID 15283107
N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24824108
1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate
CID 158643685
1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid
CID 56892141
1-benzyl-3-(4-naphthalen-2-ylphenyl)piperidin-3-ol
CID 19424718
4-(4-chlorophenoxy)-1-(3-phenylpropyl)piperidine-4-carboxylic acid
CID 70736989
(3R)-1-benzyl-3-(4-methoxyphenyl)piperidin-3-ol
CID 92976626
[3-(4-methylphenoxy)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 71137601
[(3S)-3-amino-1-benzylpiperidin-3-yl]methanol
CID 51892328
1-benzyl-4-ethoxypiperidine-4-carboxylic acid
CID 84711075

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-(4-phenylphenoxy)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-benzyl-3-(4-phenylphenoxy)piperidine-3-carboxylic acid (CID 124584164) is (3S)-1-benzyl-3-(4-phenylphenoxy)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-benzyl-3-(4-phenylphenoxy)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-benzyl-3-(4-phenylphenoxy)piperidine-3-carboxylic acid is O=C(O)[C@]1(Oc2ccc(-c3ccccc3)cc2)CCCN(Cc2ccccc2)C1.
What is the InChIKey of (3S)-1-benzyl-3-(4-phenylphenoxy)piperidine-3-carboxylic acid?
The InChIKey is LIAYWAJSEZVIMU-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25NO3/c27-24(28)25(16-7-17-26(19-25)18-20-8-3-1-4-9-20)29-23-14-12-22(13-15-23)21-10-5-2-6-11-21/h1-6,8-15H,7,16-19H2,(H,27,28)/t25-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-(4-phenylphenoxy)piperidine-3-carboxylic acid?
(3S)-1-benzyl-3-(4-phenylphenoxy)piperidine-3-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-(4-phenylphenoxy)piperidine-3-carboxylic acid is sourced from PubChem (CID 124584164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).