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3-({3-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-3-oxopropyl}(methyl)amino)-1λ6-thiolane-1,1-dione

ChemBase ID: 341555
Molecular Formular: C22H34N2O5S
Molecular Mass: 438.58076
Monoisotopic Mass: 438.2188432
SMILES and InChIs

SMILES:
S1(=O)(=O)CC(N(CCC(=O)N2CCC(CC2)(CO)CCOc2ccccc2)C)CC1
Canonical SMILES:
OCC1(CCOc2ccccc2)CCN(CC1)C(=O)CCN(C1CCS(=O)(=O)C1)C
InChI:
InChI=1S/C22H34N2O5S/c1-23(19-8-16-30(27,28)17-19)12-7-21(26)24-13-9-22(18-25,10-14-24)11-15-29-20-5-3-2-4-6-20/h2-6,19,25H,7-18H2,1H3
InChIKey:
CSMNWZSOXTXCST-UHFFFAOYSA-N

Cite this record

CBID:341555 http://www.chembase.cn/molecule-341555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-({3-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-3-oxopropyl}(methyl)amino)-1λ6-thiolane-1,1-dione
IUPAC Traditional name
3-({3-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-3-oxopropyl}(methyl)amino)-1λ6-thiolane-1,1-dione
Synonyms
[1-[N-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-beta-alanyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

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)
Acid pKa 15.101733  H Acceptors
H Donor LogD (pH = 5.5) -1.7511114 
LogD (pH = 7.4) -0.34188965  Log P -0.1756385 
Molar Refractivity 116.6687 cm3 Polarizability 46.565903 Å3
Polar Surface Area 87.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.23  LOG S -1.88 
Polar Surface Area 87.15 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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