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methyl 6-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-3-propanamidothieno[2,3-b]pyridine-2-carboxylate

ChemBase ID: 320193
Molecular Formular: C24H26ClN3O4S
Molecular Mass: 487.99894
Monoisotopic Mass: 487.13325501
SMILES and InChIs

SMILES:
c1(c(c2c(s1)nc(CN1CCC(CC1)(c1ccc(cc1)Cl)O)cc2)NC(=O)CC)C(=O)OC
Canonical SMILES:
COC(=O)c1sc2c(c1NC(=O)CC)ccc(n2)CN1CCC(CC1)(O)c1ccc(cc1)Cl
InChI:
InChI=1S/C24H26ClN3O4S/c1-3-19(29)27-20-18-9-8-17(26-22(18)33-21(20)23(30)32-2)14-28-12-10-24(31,11-13-28)15-4-6-16(25)7-5-15/h4-9,31H,3,10-14H2,1-2H3,(H,27,29)
InChIKey:
QBJDPGJDMRHAPW-UHFFFAOYSA-N

Cite this record

CBID:320193 http://www.chembase.cn/molecule-320193.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-3-propanamidothieno[2,3-b]pyridine-2-carboxylate
IUPAC Traditional name
methyl 6-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-3-propanamidothieno[2,3-b]pyridine-2-carboxylate
Synonyms
methyl 6-{[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]methyl}-3-(propionylamino)thieno[2,3-b]pyridine-2-carboxylate

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 11.273869  H Acceptors
H Donor LogD (pH = 5.5) 2.8632793 
LogD (pH = 7.4) 4.186764  Log P 4.3164377 
Molar Refractivity 129.5449 cm3 Polarizability 50.056625 Å3
Polar Surface Area 91.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.63  LOG S -6.17 
Polar Surface Area 91.76 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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