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2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[2-(pyridin-4-yl)ethyl]acetamide

ChemBase ID: 865873
Molecular Formular: C26H28N4O2
Molecular Mass: 428.52612
Monoisotopic Mass: 428.22122616
SMILES and InChIs

SMILES:
N1(C(C(=O)NCC1)CC(=O)NCCc1ccncc1)Cc1ccc(c2ccccc2)cc1
Canonical SMILES:
O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCCc1ccncc1
InChI:
InChI=1S/C26H28N4O2/c31-25(28-15-12-20-10-13-27-14-11-20)18-24-26(32)29-16-17-30(24)19-21-6-8-23(9-7-21)22-4-2-1-3-5-22/h1-11,13-14,24H,12,15-19H2,(H,28,31)(H,29,32)
InChIKey:
MNBTWFAENOPMSM-UHFFFAOYSA-N

Cite this record

CBID:865873 http://www.chembase.cn/molecule-865873.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[2-(pyridin-4-yl)ethyl]acetamide
IUPAC Traditional name
2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[2-(pyridin-4-yl)ethyl]acetamide
Synonyms
2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-[2-(4-pyridinyl)ethyl]acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.048893  H Acceptors
H Donor LogD (pH = 5.5) 1.0918027 
LogD (pH = 7.4) 2.3449373  Log P 2.4242074 
Molar Refractivity 125.0303 cm3 Polarizability 49.78461 Å3
Polar Surface Area 74.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.39  LOG S -3.27 
Polar Surface Area 74.33 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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