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(2S)-4-methyl-2-phenyl-1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine

ChemBase ID: 340501
Molecular Formular: C22H26N4
Molecular Mass: 346.46864
Monoisotopic Mass: 346.21574685
SMILES and InChIs

SMILES:
N1([C@H](CN(CC1)C)c1ccccc1)Cc1ccc(Cn2nccc2)cc1
Canonical SMILES:
CN1CCN([C@H](C1)c1ccccc1)Cc1ccc(cc1)Cn1cccn1
InChI:
InChI=1S/C22H26N4/c1-24-14-15-25(22(18-24)21-6-3-2-4-7-21)16-19-8-10-20(11-9-19)17-26-13-5-12-23-26/h2-13,22H,14-18H2,1H3/t22-/m1/s1
InChIKey:
HRBYVNMDLYDLJL-JOCHJYFZSA-N

Cite this record

CBID:340501 http://www.chembase.cn/molecule-340501.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-4-methyl-2-phenyl-1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine
IUPAC Traditional name
(2S)-4-methyl-2-phenyl-1-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperazine
Synonyms
(2S)-4-methyl-2-phenyl-1-[4-(1H-pyrazol-1-ylmethyl)benzyl]piperazine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13885213 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.8397072  LogD (pH = 7.4) 2.595371 
Log P 3.6983354  Molar Refractivity 118.4496 cm3
Polarizability 41.508846 Å3 Polar Surface Area 24.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.04  LOG S -2.46 
Polar Surface Area 24.3 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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