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4-(1H-indol-5-ylmethyl)-1-(2-methylphenyl)piperazin-2-one

ChemBase ID: 370262
Molecular Formular: C20H21N3O
Molecular Mass: 319.40024
Monoisotopic Mass: 319.16846231
SMILES and InChIs

SMILES:
N1(C(=O)CN(Cc2cc3c([nH]cc3)cc2)CC1)c1c(C)cccc1
Canonical SMILES:
O=C1CN(CCN1c1ccccc1C)Cc1ccc2c(c1)cc[nH]2
InChI:
InChI=1S/C20H21N3O/c1-15-4-2-3-5-19(15)23-11-10-22(14-20(23)24)13-16-6-7-18-17(12-16)8-9-21-18/h2-9,12,21H,10-11,13-14H2,1H3
InChIKey:
JSSRGXUYSPBGAB-UHFFFAOYSA-N

Cite this record

CBID:370262 http://www.chembase.cn/molecule-370262.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-indol-5-ylmethyl)-1-(2-methylphenyl)piperazin-2-one
IUPAC Traditional name
4-(1H-indol-5-ylmethyl)-1-(2-methylphenyl)piperazin-2-one
Synonyms
4-(1H-indol-5-ylmethyl)-1-(2-methylphenyl)-2-piperazinone

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 16.376907  H Acceptors
H Donor LogD (pH = 5.5) 2.3076315 
LogD (pH = 7.4) 3.1016655  Log P 3.1316524 
Molar Refractivity 96.2372 cm3 Polarizability 38.14561 Å3
Polar Surface Area 39.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.01  LOG S -4.1 
Polar Surface Area 39.34 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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