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133025-23-7 molecular structure
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N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide

ChemBase ID: 130179
Molecular Formular: C24H33N3O2
Molecular Mass: 395.53772
Monoisotopic Mass: 395.25727731
SMILES and InChIs

SMILES:
c1ccccc1C(C(=O)NC(C)(C)C)CN1CCN(CC1)c1ccccc1OC
Canonical SMILES:
COc1ccccc1N1CCN(CC1)CC(C(=O)NC(C)(C)C)c1ccccc1
InChI:
InChI=1S/C24H33N3O2/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4/h5-13,20H,14-18H2,1-4H3,(H,25,28)
InChIKey:
UMTDAKAAYOXIKU-UHFFFAOYSA-N

Cite this record

CBID:130179 http://www.chembase.cn/molecule-130179.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide
IUPAC Traditional name
N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide
Synonyms
WAY-100,135
CAS Number
133025-23-7
PubChem SID
162224463
PubChem CID
115111
CHEMBL
38288
IUPHAR ligand ID
79
Wikipedia Title
WAY-100,135

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.477371  H Acceptors
H Donor LogD (pH = 5.5) 1.06703 
LogD (pH = 7.4) 2.8393636  Log P 3.6332173 
Molar Refractivity 118.9779 cm3 Polarizability 45.85672 Å3
Polar Surface Area 44.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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