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methyl 3-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate

ChemBase ID: 321268
Molecular Formular: C28H38FN3O4
Molecular Mass: 499.6174232
Monoisotopic Mass: 499.28463493
SMILES and InChIs

SMILES:
N1([C@H]2[C@H](CN(Cc3cc(cc(c3)OC)OC)CC2)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
Canonical SMILES:
COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1cc(OC)cc(c1)OC
InChI:
InChI=1S/C28H38FN3O4/c1-34-23-16-21(17-24(18-23)35-2)19-30-11-10-26(22(20-30)8-9-28(33)36-3)31-12-14-32(15-13-31)27-7-5-4-6-25(27)29/h4-7,16-18,22,26H,8-15,19-20H2,1-3H3/t22-,26+/m0/s1
InChIKey:
FTRFBTCMQZFSBW-BKMJKUGQSA-N

Cite this record

CBID:321268 http://www.chembase.cn/molecule-321268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
IUPAC Traditional name
methyl 3-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
Synonyms
methyl 3-{(3S*,4R*)-1-(3,5-dimethoxybenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -0.5891836  LogD (pH = 7.4) 2.056257 
Log P 3.7011611  Molar Refractivity 139.7961 cm3
Polarizability 53.898346 Å3 Polar Surface Area 54.48 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.18  LOG S -3.44 
Polar Surface Area 54.48 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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