Basic information
- CAS
92957-19-2- Standard SMILES
CN1CCC(OC(=O)C(O)(C#Cc2ccccc2)c2ccccc2)CC1- InChIKey
QPZCIHUWGXRMCU-UHFFFAOYSA-N- Molecular formula
- C22H23NO3
- Average molar mass
- 349.4 g/mol
- Monoisotopic mass
- 349.1677936
Names & identifiers
- Preferred name
- Mandelic acid, alpha-(phenylethynyl)-, 1-methyl-4-piperidyl ester
- IUPAC
- (1-methylpiperidin-4-yl) 2-hydroxy-2,4-diphenylbut-3-ynoate
Names & synonyms
92957-19-2MANDELIC ACID, alpha-(PHENYLETHYNYL)-, 1-METHYL-4-PIPERIDYL ESTERRefChem:10888061-Methyl-4-piperidyl phenyl(phenylethynyl) glycolateNSC167869NSC 167869alpha-(Phenylethynyl)mandelic acid 1-methyl-4-piperidyl esterSCHEMBL11105371DTXSID501384654NSC-1678691-Methyl-4-piperidinyl 2-hydroxy-2,4-diphenyl-3-butynoate(1-methyl-4-piperidyl) 2-hydroxy-2,4-diphenyl-but-3-ynoate
Database identifiers
- CAS
92957-19-2- PubChem CID
- 56513
- DTXSID
DTXSID501384654
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 528
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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