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(3S,4S)-1-(3-aminothiophene-2-carbonyl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol

ChemBase ID: 460293
Molecular Formular: C17H18N2O4S
Molecular Mass: 346.40082
Monoisotopic Mass: 346.09872807
SMILES and InChIs

SMILES:
c1(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c(ccs1)N
Canonical SMILES:
O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1sccc1N
InChI:
InChI=1S/C17H18N2O4S/c18-12-4-6-24-16(12)17(21)19-5-3-11(13(20)8-19)10-1-2-14-15(7-10)23-9-22-14/h1-2,4,6-7,11,13,20H,3,5,8-9,18H2/t11-,13+/m0/s1
InChIKey:
VJRZNZAPSAPYSU-WCQYABFASA-N

Cite this record

CBID:460293 http://www.chembase.cn/molecule-460293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S)-1-(3-aminothiophene-2-carbonyl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
IUPAC Traditional name
(3S,4S)-1-(3-aminothiophene-2-carbonyl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
Synonyms
(3S*,4S*)-1-[(3-amino-2-thienyl)carbonyl]-4-(1,3-benzodioxol-5-yl)piperidin-3-ol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 32311938 external link Add to cart
Data Source Data ID Price
ChemBridge
32311938 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.46769  H Acceptors
H Donor LogD (pH = 5.5) 1.9026664 
LogD (pH = 7.4) 1.9026664  Log P 1.9026664 
Molar Refractivity 90.3571 cm3 Polarizability 34.17999 Å3
Polar Surface Area 85.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.54  LOG S -3.04 
Polar Surface Area 85.02 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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