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3-{1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

ChemBase ID: 341755
Molecular Formular: C21H30N2O4S
Molecular Mass: 406.5389
Monoisotopic Mass: 406.19262845
SMILES and InChIs

SMILES:
c1(scc(c1)CC(=O)N1CCC(CC1)CCC(=O)NCC1OCCC1)C(=O)C
Canonical SMILES:
O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)Cc1csc(c1)C(=O)C
InChI:
InChI=1S/C21H30N2O4S/c1-15(24)19-11-17(14-28-19)12-21(26)23-8-6-16(7-9-23)4-5-20(25)22-13-18-3-2-10-27-18/h11,14,16,18H,2-10,12-13H2,1H3,(H,22,25)
InChIKey:
AOMULEOICGVRRR-UHFFFAOYSA-N

Cite this record

CBID:341755 http://www.chembase.cn/molecule-341755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
IUPAC Traditional name
3-{1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
Synonyms
3-{1-[(5-acetyl-3-thienyl)acetyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14063957 external link Add to cart
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 14.85305  H Acceptors
H Donor LogD (pH = 5.5) 1.2635356 
LogD (pH = 7.4) 1.2635357  Log P 1.2635357 
Molar Refractivity 108.8055 cm3 Polarizability 42.053387 Å3
Polar Surface Area 75.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.53  LOG S -4.06 
Polar Surface Area 75.71 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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