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4-(4-benzyl-1H-pyrazol-5-yl)-1-(furan-3-ylmethyl)piperidine

ChemBase ID: 410039
Molecular Formular: C20H23N3O
Molecular Mass: 321.41612
Monoisotopic Mass: 321.18411237
SMILES and InChIs

SMILES:
c1(c([nH]nc1)C1CCN(Cc2cocc2)CC1)Cc1ccccc1
Canonical SMILES:
c1ccc(cc1)Cc1cn[nH]c1C1CCN(CC1)Cc1cocc1
InChI:
InChI=1S/C20H23N3O/c1-2-4-16(5-3-1)12-19-13-21-22-20(19)18-6-9-23(10-7-18)14-17-8-11-24-15-17/h1-5,8,11,13,15,18H,6-7,9-10,12,14H2,(H,21,22)
InChIKey:
SIEDYBPEVGXLKC-UHFFFAOYSA-N

Cite this record

CBID:410039 http://www.chembase.cn/molecule-410039.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-benzyl-1H-pyrazol-5-yl)-1-(furan-3-ylmethyl)piperidine
IUPAC Traditional name
4-(4-benzyl-2H-pyrazol-3-yl)-1-(furan-3-ylmethyl)piperidine
Synonyms
4-(4-benzyl-1H-pyrazol-5-yl)-1-(3-furylmethyl)piperidine

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 15.066057  H Acceptors
H Donor LogD (pH = 5.5) 0.81661916 
LogD (pH = 7.4) 2.5863776  Log P 3.5641026 
Molar Refractivity 97.2788 cm3 Polarizability 36.723907 Å3
Polar Surface Area 45.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.4  LOG S -3.64 
Polar Surface Area 45.06 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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