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

ChemBase ID: 341068
Molecular Formular: C25H30FN3OS
Molecular Mass: 439.5886032
Monoisotopic Mass: 439.20936182
SMILES and InChIs

SMILES:
n1c(sc2c1cccc2)CCC(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
Canonical SMILES:
Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CCc1nc2c(s1)cccc2)C
InChI:
InChI=1S/C25H30FN3OS/c1-28(25(30)11-10-24-27-22-4-2-3-5-23(22)31-24)18-20-13-16-29(17-14-20)15-12-19-6-8-21(26)9-7-19/h2-9,20H,10-18H2,1H3
InChIKey:
NYWWSIJEMCKKCF-UHFFFAOYSA-N

Cite this record

CBID:341068 http://www.chembase.cn/molecule-341068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

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) 1.1724644  LogD (pH = 7.4) 2.7906709 
Log P 4.345052  Molar Refractivity 123.9314 cm3
Polarizability 48.893646 Å3 Polar Surface Area 36.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.98  LOG S -5.27 
Polar Surface Area 36.44 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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