3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid

C19H21NO2 — CID 122028587

IUPAC3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3ccccc3)CC2)c1
InChIInChI=1S/C19H21NO2/c21-19(22)18-8-4-5-15(13-18)14-20-11-9-17(10-12-20)16-6-2-1-3-7-16/h1-8,13,17H,9-12,14H2,(H,21,22)
InChIKeyGPWDRHAQUVSIDL-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.76
Rot. Bonds4

About 3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid

3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid (PubChem CID 122028587) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
PubChem CID122028587
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3ccccc3)CC2)c1
InChIInChI=1S/C19H21NO2/c21-19(22)18-8-4-5-15(13-18)14-20-11-9-17(10-12-20)16-6-2-1-3-7-16/h1-8,13,17H,9-12,14H2,(H,21,22)
InChIKeyGPWDRHAQUVSIDL-UHFFFAOYSA-N
XLogP3.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
CID 122032608
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 118717670
3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 122028578
3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid
CID 136583635
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid
CID 122033759
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
N-hydroxy-4-[(4-phenylpiperidin-1-yl)methyl]benzamide
CID 163366143

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid (CID 122028587) is 3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(c3ccccc3)CC2)c1.
What is the InChIKey of 3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid?
The InChIKey is GPWDRHAQUVSIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c21-19(22)18-8-4-5-15(13-18)14-20-11-9-17(10-12-20)16-6-2-1-3-7-16/h1-8,13,17H,9-12,14H2,(H,21,22).
What are the key properties of 3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid?
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid has a molecular weight of 295.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 122028587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).