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3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1,3-thiazole-5-carbonyl)piperidine

ChemBase ID: 370562
Molecular Formular: C22H20N2O2S
Molecular Mass: 376.4714
Monoisotopic Mass: 376.12454889
SMILES and InChIs

SMILES:
N1(C(=O)c2scnc2)CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
Canonical SMILES:
O=C(c1scnc1)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
InChI:
InChI=1S/C22H20N2O2S/c25-21(16-4-2-10-24(12-16)22(26)19-11-23-13-27-19)18-9-8-15-7-6-14-3-1-5-17(18)20(14)15/h1,3,5,8-9,11,13,16H,2,4,6-7,10,12H2
InChIKey:
RXTGBYUCMQPILM-UHFFFAOYSA-N

Cite this record

CBID:370562 http://www.chembase.cn/molecule-370562.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1,3-thiazole-5-carbonyl)piperidine
IUPAC Traditional name
3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1,3-thiazole-5-carbonyl)piperidine
Synonyms
1,2-dihydro-5-acenaphthylenyl[1-(1,3-thiazol-5-ylcarbonyl)-3-piperidinyl]methanone

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 16.305893  H Acceptors
H Donor LogD (pH = 5.5) 3.5983167 
LogD (pH = 7.4) 3.5983212  Log P 3.5983212 
Molar Refractivity 106.6977 cm3 Polarizability 41.220074 Å3
Polar Surface Area 50.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.31  LOG S -4.57 
Polar Surface Area 50.27 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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