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(2S,4S)-4-acetamido-N-ethyl-1-[1-(2-fluorophenyl)piperidin-4-yl]pyrrolidine-2-carboxamide

ChemBase ID: 341578
Molecular Formular: C20H29FN4O2
Molecular Mass: 376.4682632
Monoisotopic Mass: 376.22745441
SMILES and InChIs

SMILES:
N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C)C1CCN(c2c(F)cccc2)CC1
Canonical SMILES:
CCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)c1ccccc1F)NC(=O)C
InChI:
InChI=1S/C20H29FN4O2/c1-3-22-20(27)19-12-15(23-14(2)26)13-25(19)16-8-10-24(11-9-16)18-7-5-4-6-17(18)21/h4-7,15-16,19H,3,8-13H2,1-2H3,(H,22,27)(H,23,26)/t15-,19-/m0/s1
InChIKey:
POLJQYIQVFBRCC-KXBFYZLASA-N

Cite this record

CBID:341578 http://www.chembase.cn/molecule-341578.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S)-4-acetamido-N-ethyl-1-[1-(2-fluorophenyl)piperidin-4-yl]pyrrolidine-2-carboxamide
IUPAC Traditional name
(2S,4S)-4-acetamido-N-ethyl-1-[1-(2-fluorophenyl)piperidin-4-yl]pyrrolidine-2-carboxamide
Synonyms
(4S)-4-(acetylamino)-N-ethyl-1-[1-(2-fluorophenyl)piperidin-4-yl]-L-prolinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14039275 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)
Polarizability 39.42007 Å3 Polar Surface Area 64.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 14.762804  H Acceptors
H Donor LogD (pH = 5.5) -1.2944367 
LogD (pH = 7.4) 0.33756799  Log P 0.6843434 
Molar Refractivity 103.4117 cm3
Polar Surface Area 64.68 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 0.68  LOG S -2.52 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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