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[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(2-phenylethyl)piperidin-3-yl]methanol

ChemBase ID: 865690
Molecular Formular: C23H29NO2
Molecular Mass: 351.48186
Monoisotopic Mass: 351.21982917
SMILES and InChIs

SMILES:
N1(CC(CCc2ccccc2)(CO)CCC1)Cc1cc2c(OCC2)cc1
Canonical SMILES:
OCC1(CCCN(C1)Cc1ccc2c(c1)CCO2)CCc1ccccc1
InChI:
InChI=1S/C23H29NO2/c25-18-23(12-9-19-5-2-1-3-6-19)11-4-13-24(17-23)16-20-7-8-22-21(15-20)10-14-26-22/h1-3,5-8,15,25H,4,9-14,16-18H2
InChIKey:
GXTMWEUWAIPZDY-UHFFFAOYSA-N

Cite this record

CBID:865690 http://www.chembase.cn/molecule-865690.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(2-phenylethyl)piperidin-3-yl]methanol
IUPAC Traditional name
[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(2-phenylethyl)piperidin-3-yl]methanol
Synonyms
[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(2-phenylethyl)-3-piperidinyl]methanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66721521 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.070705  H Acceptors
H Donor LogD (pH = 5.5) 1.076522 
LogD (pH = 7.4) 2.7681084  Log P 4.13237 
Molar Refractivity 106.4569 cm3 Polarizability 41.413204 Å3
Polar Surface Area 32.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.22  LOG S -3.97 
Polar Surface Area 32.7 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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