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N-(4-fluoro-2-methylphenyl)-3-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide

ChemBase ID: 370201
Molecular Formular: C23H31FN4OS
Molecular Mass: 430.5818432
Monoisotopic Mass: 430.22026085
SMILES and InChIs

SMILES:
c1(ncc(s1)CN1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1)N1CCCC1
Canonical SMILES:
O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1cnc(s1)N1CCCC1
InChI:
InChI=1S/C23H31FN4OS/c1-17-13-19(24)7-8-21(17)26-22(29)9-6-18-5-4-10-27(15-18)16-20-14-25-23(30-20)28-11-2-3-12-28/h7-8,13-14,18H,2-6,9-12,15-16H2,1H3,(H,26,29)
InChIKey:
KEXNVNQQZXSKBT-UHFFFAOYSA-N

Cite this record

CBID:370201 http://www.chembase.cn/molecule-370201.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-fluoro-2-methylphenyl)-3-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide
IUPAC Traditional name
N-(4-fluoro-2-methylphenyl)-3-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide
Synonyms
N-(4-fluoro-2-methylphenyl)-3-(1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.6285515  H Acceptors
H Donor LogD (pH = 5.5) 2.0578713 
LogD (pH = 7.4) 3.8294258  Log P 4.778626 
Molar Refractivity 122.052 cm3 Polarizability 45.47003 Å3
Polar Surface Area 48.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.14  LOG S -6.27 
Polar Surface Area 48.47 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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