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

ChemBase ID: 340979
Molecular Formular: C17H17N3O4
Molecular Mass: 327.33458
Monoisotopic Mass: 327.12190604
SMILES and InChIs

SMILES:
N1(C(=O)c2ncncc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
Canonical SMILES:
O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1ccncn1
InChI:
InChI=1S/C17H17N3O4/c21-14-8-20(17(22)13-3-5-18-9-19-13)6-4-12(14)11-1-2-15-16(7-11)24-10-23-15/h1-3,5,7,9,12,14,21H,4,6,8,10H2/t12-,14+/m0/s1
InChIKey:
HKTASZOXIPIUIN-GXTWGEPZSA-N

Cite this record

CBID:340979 http://www.chembase.cn/molecule-340979.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(pyrimidine-4-carbonyl)piperidin-3-ol
IUPAC Traditional name
(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(pyrimidine-4-carbonyl)piperidin-3-ol
Synonyms
(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(pyrimidin-4-ylcarbonyl)piperidin-3-ol

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 14.467654  H Acceptors
H Donor LogD (pH = 5.5) 0.631049 
LogD (pH = 7.4) 0.63105094  Log P 0.631051 
Molar Refractivity 85.0591 cm3 Polarizability 32.595337 Å3
Polar Surface Area 84.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.04  LOG S -2.93 
Polar Surface Area 84.78 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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