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N-[4-(4-{[2-(3-fluorophenyl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide

ChemBase ID: 450244
Molecular Formular: C27H30FN3O2
Molecular Mass: 447.5444032
Monoisotopic Mass: 447.23220544
SMILES and InChIs

SMILES:
N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(CC1)NCCc1cc(F)ccc1
Canonical SMILES:
O=C(Nc1ccc(cc1)N1CCC(CC1)NCCc1cccc(c1)F)COc1ccccc1
InChI:
InChI=1S/C27H30FN3O2/c28-22-6-4-5-21(19-22)13-16-29-23-14-17-31(18-15-23)25-11-9-24(10-12-25)30-27(32)20-33-26-7-2-1-3-8-26/h1-12,19,23,29H,13-18,20H2,(H,30,32)
InChIKey:
CTCZIWZISOIHKU-UHFFFAOYSA-N

Cite this record

CBID:450244 http://www.chembase.cn/molecule-450244.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-(4-{[2-(3-fluorophenyl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
IUPAC Traditional name
N-[4-(4-{[2-(3-fluorophenyl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
Synonyms
N-[4-(4-{[2-(3-fluorophenyl)ethyl]amino}-1-piperidinyl)phenyl]-2-phenoxyacetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 12.789962  H Acceptors
H Donor LogD (pH = 5.5) 1.4083078 
LogD (pH = 7.4) 2.0724442  Log P 4.635498 
Molar Refractivity 131.0521 cm3 Polarizability 49.472977 Å3
Polar Surface Area 53.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.43  LOG S -6.49 
Polar Surface Area 53.6 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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