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2-(3,4-dimethoxyphenyl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

ChemBase ID: 323597
Molecular Formular: C25H33FN2O3
Molecular Mass: 428.5395232
Monoisotopic Mass: 428.24752115
SMILES and InChIs

SMILES:
C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)Cc1cc(c(cc1)OC)OC
Canonical SMILES:
COc1cc(ccc1OC)CC(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
InChI:
InChI=1S/C25H33FN2O3/c1-27(25(29)16-19-10-11-23(30-2)24(15-19)31-3)17-20-7-6-13-28(18-20)14-12-21-8-4-5-9-22(21)26/h4-5,8-11,15,20H,6-7,12-14,16-18H2,1-3H3
InChIKey:
ZRCYCNXKTZKRIP-UHFFFAOYSA-N

Cite this record

CBID:323597 http://www.chembase.cn/molecule-323597.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-dimethoxyphenyl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
IUPAC Traditional name
2-(3,4-dimethoxyphenyl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
Synonyms
2-(3,4-dimethoxyphenyl)-N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylacetamide

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) 0.63180506  LogD (pH = 7.4) 2.3513076 
Log P 3.620861  Molar Refractivity 121.6619 cm3
Polarizability 46.79601 Å3 Polar Surface Area 42.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.37  LOG S -3.95 
Polar Surface Area 42.01 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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