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N-[2-(3-methoxyphenyl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
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ChemBase ID:
470763
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Molecular Formular:
C21H26N4O3
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Molecular Mass:
382.45614
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Monoisotopic Mass:
382.20049071
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SMILES and InChIs
SMILES:
N1(C(C(=O)NCC1)CC(=O)NCCc1cc(OC)ccc1)Cc1ncccc1
Canonical SMILES:
COc1cccc(c1)CCNC(=O)CC1C(=O)NCCN1Cc1ccccn1
InChI:
InChI=1S/C21H26N4O3/c1-28-18-7-4-5-16(13-18)8-10-23-20(26)14-19-21(27)24-11-12-25(19)15-17-6-2-3-9-22-17/h2-7,9,13,19H,8,10-12,14-15H2,1H3,(H,23,26)(H,24,27)
InChIKey:
FVLNBBSQJJAXFN-UHFFFAOYSA-N
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Cite this record
CBID:470763 http://www.chembase.cn/molecule-470763.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(3-methoxyphenyl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
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IUPAC Traditional name
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N-[2-(3-methoxyphenyl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
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Synonyms
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N-[2-(3-methoxyphenyl)ethyl]-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.831471
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.5146988
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LogD (pH = 7.4)
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0.69786793
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Log P
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0.7007827
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Molar Refractivity
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105.8351 cm3
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Polarizability
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41.33004 Å3
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Polar Surface Area
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83.56 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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1.42
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LOG S
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-1.7
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Polar Surface Area
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83.56 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent