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(3S,4R)-4-(hydroxymethyl)-1-(5-phenoxyfuran-2-carbonyl)piperidin-3-ol

ChemBase ID: 470717
Molecular Formular: C17H19NO5
Molecular Mass: 317.33646
Monoisotopic Mass: 317.12632271
SMILES and InChIs

SMILES:
N1(C(=O)c2oc(cc2)Oc2ccccc2)C[C@H]([C@H](CC1)CO)O
Canonical SMILES:
OC[C@H]1CCN(C[C@H]1O)C(=O)c1ccc(o1)Oc1ccccc1
InChI:
InChI=1S/C17H19NO5/c19-11-12-8-9-18(10-14(12)20)17(21)15-6-7-16(23-15)22-13-4-2-1-3-5-13/h1-7,12,14,19-20H,8-11H2/t12-,14-/m1/s1
InChIKey:
XNBKEIQAWQJHJX-TZMCWYRMSA-N

Cite this record

CBID:470717 http://www.chembase.cn/molecule-470717.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R)-4-(hydroxymethyl)-1-(5-phenoxyfuran-2-carbonyl)piperidin-3-ol
IUPAC Traditional name
(3S,4R)-4-(hydroxymethyl)-1-(5-phenoxyfuran-2-carbonyl)piperidin-3-ol
Synonyms
(3S*,4R*)-4-(hydroxymethyl)-1-(5-phenoxy-2-furoyl)-3-piperidinol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 34006465 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 14.434311  H Acceptors
H Donor LogD (pH = 5.5) 0.66637653 
LogD (pH = 7.4) 0.6663765  Log P 0.66637653 
Molar Refractivity 82.6198 cm3 Polarizability 31.976305 Å3
Polar Surface Area 83.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.32  LOG S -2.64 
Polar Surface Area 83.14 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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