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1-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine

ChemBase ID: 470603
Molecular Formular: C22H28F3N3O
Molecular Mass: 407.4724296
Monoisotopic Mass: 407.21844719
SMILES and InChIs

SMILES:
C(c1cc(N2CCN(C3CN(Cc4oc(cc4)C)CCC3)CC2)ccc1)(F)(F)F
Canonical SMILES:
Cc1ccc(o1)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C22H28F3N3O/c1-17-7-8-21(29-17)16-26-9-3-6-20(15-26)28-12-10-27(11-13-28)19-5-2-4-18(14-19)22(23,24)25/h2,4-5,7-8,14,20H,3,6,9-13,15-16H2,1H3
InChIKey:
ZSUFQEIBCBMHRJ-UHFFFAOYSA-N

Cite this record

CBID:470603 http://www.chembase.cn/molecule-470603.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
IUPAC Traditional name
1-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
Synonyms
1-{1-[(5-methyl-2-furyl)methyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

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)
H Acceptors H Donor
LogD (pH = 5.5) 1.1035517  LogD (pH = 7.4) 2.8451052 
Log P 4.274748  Molar Refractivity 109.8939 cm3
Polarizability 40.6742 Å3 Polar Surface Area 22.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.77  LOG S -4.54 
Polar Surface Area 22.86 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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