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{4-[(2-chlorophenyl)methyl]-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methanol

ChemBase ID: 370475
Molecular Formular: C19H26ClN3O
Molecular Mass: 347.88224
Monoisotopic Mass: 347.17644015
SMILES and InChIs

SMILES:
c1(c(nn(c1)C)C)CN1CCC(Cc2c(Cl)cccc2)(CC1)CO
Canonical SMILES:
OCC1(CCN(CC1)Cc1cn(nc1C)C)Cc1ccccc1Cl
InChI:
InChI=1S/C19H26ClN3O/c1-15-17(12-22(2)21-15)13-23-9-7-19(14-24,8-10-23)11-16-5-3-4-6-18(16)20/h3-6,12,24H,7-11,13-14H2,1-2H3
InChIKey:
LMNXSAVZIDGVDC-UHFFFAOYSA-N

Cite this record

CBID:370475 http://www.chembase.cn/molecule-370475.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(2-chlorophenyl)methyl]-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methanol
IUPAC Traditional name
{4-[(2-chlorophenyl)methyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}methanol
Synonyms
{4-(2-chlorobenzyl)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}methanol

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 15.094885  H Acceptors
H Donor LogD (pH = 5.5) -0.011190662 
LogD (pH = 7.4) 1.7494512  Log P 2.8129513 
Molar Refractivity 110.5368 cm3 Polarizability 38.18261 Å3
Polar Surface Area 41.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.69  LOG S -3.48 
Polar Surface Area 41.29 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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