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

ChemBase ID: 420176
Molecular Formular: C26H29FN4O
Molecular Mass: 432.5330632
Monoisotopic Mass: 432.23253979
SMILES and InChIs

SMILES:
N1(c2ccc(NC(=O)Cc3cc(F)ccc3)cc2)CCC(CC1)NCCc1cnccc1
Canonical SMILES:
O=C(Cc1cccc(c1)F)Nc1ccc(cc1)N1CCC(CC1)NCCc1cccnc1
InChI:
InChI=1S/C26H29FN4O/c27-22-5-1-3-21(17-22)18-26(32)30-24-6-8-25(9-7-24)31-15-11-23(12-16-31)29-14-10-20-4-2-13-28-19-20/h1-9,13,17,19,23,29H,10-12,14-16,18H2,(H,30,32)
InChIKey:
DADNHYGBNXDXRV-UHFFFAOYSA-N

Cite this record

CBID:420176 http://www.chembase.cn/molecule-420176.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.492907  H Acceptors
H Donor LogD (pH = 5.5) 0.5059181 
LogD (pH = 7.4) 1.2288965  Log P 3.735262 
Molar Refractivity 127.655 cm3 Polarizability 47.895275 Å3
Polar Surface Area 57.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.96  LOG S -6.19 
Polar Surface Area 57.26 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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