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2-(6-oxopiperidin-2-yl)-2-phenylacetic acid
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ChemBase ID:
177566
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Molecular Formular:
C13H15NO3
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Molecular Mass:
233.2631
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Monoisotopic Mass:
233.10519335
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SMILES and InChIs
SMILES:
C1(=O)CCCC(N1)C(c1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)C(c1ccccc1)C1CCCC(=O)N1
InChI:
InChI=1S/C13H15NO3/c15-11-8-4-7-10(14-11)12(13(16)17)9-5-2-1-3-6-9/h1-3,5-6,10,12H,4,7-8H2,(H,14,15)(H,16,17)
InChIKey:
YMVXGJVBWQZTTL-UHFFFAOYSA-N
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Cite this record
CBID:177566 http://www.chembase.cn/molecule-177566.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(6-oxopiperidin-2-yl)-2-phenylacetic acid
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IUPAC Traditional name
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(6-oxopiperidin-2-yl)(phenyl)acetic acid
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Synonyms
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(R*,R*)-6-Oxo-α-phenyl-2-piperidineacetic Acid
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(R*,R*)-(+/-)-6-Oxo-α-phenyl-2-piperidineacetic Acid
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DL-threo-Ritalinic Acid Lactam(Mixture of Diastereomers)
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.3359494
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.12553598
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LogD (pH = 7.4)
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-1.6200204
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Log P
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1.3165127
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Molar Refractivity
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61.9826 cm3
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Polarizability
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24.223932 Å3
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Polar Surface Area
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66.4 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent