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4-(hydroxymethyl)-1-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}azepan-4-ol

ChemBase ID: 370105
Molecular Formular: C19H30N2O4
Molecular Mass: 350.4525
Monoisotopic Mass: 350.22055745
SMILES and InChIs

SMILES:
c1(C(=O)N2CCC(O)(CO)CCC2)oc(cc1)CN1CCC(CC1)C
Canonical SMILES:
OCC1(O)CCCN(CC1)C(=O)c1ccc(o1)CN1CCC(CC1)C
InChI:
InChI=1S/C19H30N2O4/c1-15-5-10-20(11-6-15)13-16-3-4-17(25-16)18(23)21-9-2-7-19(24,14-22)8-12-21/h3-4,15,22,24H,2,5-14H2,1H3
InChIKey:
KVQOZLSWTLRMBQ-UHFFFAOYSA-N

Cite this record

CBID:370105 http://www.chembase.cn/molecule-370105.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(hydroxymethyl)-1-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}azepan-4-ol
IUPAC Traditional name
4-(hydroxymethyl)-1-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}azepan-4-ol
Synonyms
4-(hydroxymethyl)-1-{5-[(4-methyl-1-piperidinyl)methyl]-2-furoyl}-4-azepanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.835805  H Acceptors
H Donor LogD (pH = 5.5) -2.0263295 
LogD (pH = 7.4) -0.26749226  Log P 0.39935696 
Molar Refractivity 96.9823 cm3 Polarizability 37.14628 Å3
Polar Surface Area 77.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.48  LOG S -2.17 
Polar Surface Area 77.15 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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