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500352-92-1 molecular structure
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1-[(S)-phenyl(piperidin-1-yl)methyl]naphthalen-2-ol

ChemBase ID: 812278
Molecular Formular: C22H23NO
Molecular Mass: 317.42412
Monoisotopic Mass: 317.17796436
SMILES and InChIs

SMILES:
c1cc2c(cc1)ccc(c2[C@@H](N1CCCCC1)c1ccccc1)O
Canonical SMILES:
Oc1ccc2c(c1[C@H](c1ccccc1)N1CCCCC1)cccc2
InChI:
InChI=1S/C22H23NO/c24-20-14-13-17-9-5-6-12-19(17)21(20)22(18-10-3-1-4-11-18)23-15-7-2-8-16-23/h1,3-6,9-14,22,24H,2,7-8,15-16H2/t22-/m0/s1
InChIKey:
RJMSVDFLOXQKOO-QFIPXVFZSA-N

Cite this record

CBID:812278 http://www.chembase.cn/molecule-812278.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(S)-phenyl(piperidin-1-yl)methyl]naphthalen-2-ol
IUPAC Traditional name
1-[(S)-phenyl(piperidin-1-yl)methyl]naphthalen-2-ol
Synonyms
1-((S)-PHENYL(PIPERIDIN-1-YL)METHYL)NAPHTHALEN-2-OL
CAS Number
500352-92-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32161 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32161 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7201633  H Acceptors
H Donor LogD (pH = 5.5) 1.9922583 
LogD (pH = 7.4) 3.3866115  Log P 3.8437464 
Molar Refractivity 99.4566 cm3 Polarizability 40.02227 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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