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[(3R,4R)-4-(piperidin-1-ylmethyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanol

ChemBase ID: 420212
Molecular Formular: C16H24N2O2S
Molecular Mass: 308.43896
Monoisotopic Mass: 308.15584902
SMILES and InChIs

SMILES:
N1(C(=O)c2sccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
Canonical SMILES:
OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cccs1
InChI:
InChI=1S/C16H24N2O2S/c19-12-14-11-18(16(20)15-5-4-8-21-15)10-13(14)9-17-6-2-1-3-7-17/h4-5,8,13-14,19H,1-3,6-7,9-12H2/t13-,14-/m1/s1
InChIKey:
VLTRAHYMPTWMQW-ZIAGYGMSSA-N

Cite this record

CBID:420212 http://www.chembase.cn/molecule-420212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3R,4R)-4-(piperidin-1-ylmethyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanol
IUPAC Traditional name
[(3R,4R)-4-(piperidin-1-ylmethyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanol
Synonyms
[(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-(2-thienylcarbonyl)pyrrolidin-3-yl]methanol

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 15.417323  H Acceptors
H Donor LogD (pH = 5.5) -2.2150376 
LogD (pH = 7.4) -0.74868053  Log P 1.0887316 
Molar Refractivity 85.8325 cm3 Polarizability 32.78875 Å3
Polar Surface Area 43.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.97  LOG S -2.28 
Polar Surface Area 43.78 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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