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(1R,5S,6S)-6-{4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl}-3-azabicyclo[3.1.0]hexane

ChemBase ID: 370928
Molecular Formular: C17H22FN3O
Molecular Mass: 303.3744832
Monoisotopic Mass: 303.17469056
SMILES and InChIs

SMILES:
[C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCN(Cc2ccc(F)cc2)CC1
Canonical SMILES:
O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1CCN(CC1)Cc1ccc(cc1)F
InChI:
InChI=1S/C17H22FN3O/c18-13-3-1-12(2-4-13)11-20-5-7-21(8-6-20)17(22)16-14-9-19-10-15(14)16/h1-4,14-16,19H,5-11H2/t14-,15+,16+
InChIKey:
VMKJPKQQHRODRH-ZSHCYNCHSA-N

Cite this record

CBID:370928 http://www.chembase.cn/molecule-370928.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,5S,6S)-6-{4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl}-3-azabicyclo[3.1.0]hexane
IUPAC Traditional name
(1R,5S,6S)-6-{4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl}-3-azabicyclo[3.1.0]hexane
Synonyms
(1R*,5S*,6r)-6-{[4-(4-fluorobenzyl)piperazin-1-yl]carbonyl}-3-azabicyclo[3.1.0]hexane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -3.476506  LogD (pH = 7.4) -2.4914465 
Log P 0.61201876  Molar Refractivity 83.509 cm3
Polarizability 32.316284 Å3 Polar Surface Area 35.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.7  LOG S -2.01 
Polar Surface Area 35.58 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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