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N-[(3R,4R)-1-[3-(2-fluorophenyl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

ChemBase ID: 470056
Molecular Formular: C20H22FN3O3
Molecular Mass: 371.4053832
Monoisotopic Mass: 371.1645198
SMILES and InChIs

SMILES:
N1(C(=O)CCc2c(F)cccc2)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
Canonical SMILES:
O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)CCc1ccccc1F
InChI:
InChI=1S/C20H22FN3O3/c21-16-4-2-1-3-14(16)5-6-19(26)24-12-9-17(18(25)13-24)23-20(27)15-7-10-22-11-8-15/h1-4,7-8,10-11,17-18,25H,5-6,9,12-13H2,(H,23,27)/t17-,18-/m1/s1
InChIKey:
XGILIMPOMCTXHU-QZTJIDSGSA-N

Cite this record

CBID:470056 http://www.chembase.cn/molecule-470056.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3R,4R)-1-[3-(2-fluorophenyl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
IUPAC Traditional name
N-[(3R,4R)-1-[3-(2-fluorophenyl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
Synonyms
N-{(3R*,4R*)-1-[3-(2-fluorophenyl)propanoyl]-3-hydroxypiperidin-4-yl}isonicotinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33889195 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 13.914693  H Acceptors
H Donor LogD (pH = 5.5) 0.81182134 
LogD (pH = 7.4) 0.81486684  Log P 0.81490594 
Molar Refractivity 98.2349 cm3 Polarizability 37.398174 Å3
Polar Surface Area 82.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.78  LOG S -2.57 
Polar Surface Area 82.53 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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