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4-[(1E)-3-[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]prop-1-en-1-yl]-2-methoxyphenol

ChemBase ID: 340387
Molecular Formular: C25H33FN2O2
Molecular Mass: 412.5401232
Monoisotopic Mass: 412.25260653
SMILES and InChIs

SMILES:
N1(CCc2ccc(F)cc2)CCC(CN(C/C=C/c2cc(c(cc2)O)OC)C)CC1
Canonical SMILES:
COc1cc(/C=C/CN(CC2CCN(CC2)CCc2ccc(cc2)F)C)ccc1O
InChI:
InChI=1S/C25H33FN2O2/c1-27(14-3-4-21-7-10-24(29)25(18-21)30-2)19-22-12-16-28(17-13-22)15-11-20-5-8-23(26)9-6-20/h3-10,18,22,29H,11-17,19H2,1-2H3/b4-3+
InChIKey:
RUABRPAONACXAU-ONEGZZNKSA-N

Cite this record

CBID:340387 http://www.chembase.cn/molecule-340387.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1E)-3-[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]prop-1-en-1-yl]-2-methoxyphenol
IUPAC Traditional name
4-[(1E)-3-[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]prop-1-en-1-yl]-2-methoxyphenol
Synonyms
4-{(1E)-3-[({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]-1-propen-1-yl}-2-methoxyphenol

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 10.1736  H Acceptors
H Donor LogD (pH = 5.5) -1.7244235 
LogD (pH = 7.4) 1.1953351  Log P 4.234563 
Molar Refractivity 123.2165 cm3 Polarizability 46.876503 Å3
Polar Surface Area 35.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.32  LOG S -4.6 
Polar Surface Area 35.94 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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