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({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine

ChemBase ID: 340754
Molecular Formular: C25H31FN4
Molecular Mass: 406.5388432
Monoisotopic Mass: 406.25327523
SMILES and InChIs

SMILES:
n1(c(CN(CC2CN(CCc3ccc(F)cc3)CCC2)C)ccc1)c1ncccc1
Canonical SMILES:
CN(Cc1cccn1c1ccccn1)CC1CCCN(C1)CCc1ccc(cc1)F
InChI:
InChI=1S/C25H31FN4/c1-28(20-24-7-5-16-30(24)25-8-2-3-14-27-25)18-22-6-4-15-29(19-22)17-13-21-9-11-23(26)12-10-21/h2-3,5,7-12,14,16,22H,4,6,13,15,17-20H2,1H3
InChIKey:
RRUWYLIPENHBIU-UHFFFAOYSA-N

Cite this record

CBID:340754 http://www.chembase.cn/molecule-340754.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine
IUPAC Traditional name
({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1-(pyridin-2-yl)pyrrol-2-yl]methyl}amine
Synonyms
({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)methyl{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}amine

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)
H Acceptors H Donor
LogD (pH = 5.5) -0.597432  LogD (pH = 7.4) 2.0920396 
Log P 4.857747  Molar Refractivity 132.1415 cm3
Polarizability 46.656292 Å3 Polar Surface Area 24.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.46  LOG S -4.09 
Polar Surface Area 24.3 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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