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N-[(3R,4R)-1-[3-(2-fluorophenyl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
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ChemBase ID:
470056
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Molecular Formular:
C20H22FN3O3
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Molecular Mass:
371.4053832
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Monoisotopic Mass:
371.1645198
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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
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Cite this record
CBID:470056 http://www.chembase.cn/molecule-470056.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3R,4R)-1-[3-(2-fluorophenyl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
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IUPAC Traditional name
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N-[(3R,4R)-1-[3-(2-fluorophenyl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
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Synonyms
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N-{(3R*,4R*)-1-[3-(2-fluorophenyl)propanoyl]-3-hydroxypiperidin-4-yl}isonicotinamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.914693
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.81182134
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LogD (pH = 7.4)
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0.81486684
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Log P
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0.81490594
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Molar Refractivity
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98.2349 cm3
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Polarizability
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37.398174 Å3
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Polar Surface Area
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82.53 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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0.78
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LOG S
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-2.57
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Polar Surface Area
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82.53 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent