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1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidine

ChemBase ID: 341016
Molecular Formular: C22H32N4
Molecular Mass: 352.51628
Monoisotopic Mass: 352.26269704
SMILES and InChIs

SMILES:
c1([nH]nc(c1)C)CN1CCC(C2CN(CC2)CCc2ccccc2)CC1
Canonical SMILES:
Cc1n[nH]c(c1)CN1CCC(CC1)C1CCN(C1)CCc1ccccc1
InChI:
InChI=1S/C22H32N4/c1-18-15-22(24-23-18)17-26-12-8-20(9-13-26)21-10-14-25(16-21)11-7-19-5-3-2-4-6-19/h2-6,15,20-21H,7-14,16-17H2,1H3,(H,23,24)
InChIKey:
SIBLJMHFCNXVDK-UHFFFAOYSA-N

Cite this record

CBID:341016 http://www.chembase.cn/molecule-341016.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidine
IUPAC Traditional name
1-[(5-methyl-2H-pyrazol-3-yl)methyl]-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidine
Synonyms
1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-[1-(2-phenylethyl)-3-pyrrolidinyl]piperidine

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 14.609195  H Acceptors
H Donor LogD (pH = 5.5) -2.6799705 
LogD (pH = 7.4) -0.2270859  Log P 3.028794 
Molar Refractivity 109.8118 cm3 Polarizability 42.143112 Å3
Polar Surface Area 35.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.48  LOG S -3.98 
Polar Surface Area 35.16 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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