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N-[(3,5-dimethoxyphenyl)methyl]-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
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ChemBase ID:
341750
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Molecular Formular:
C24H31N3O5
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Molecular Mass:
441.52004
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Monoisotopic Mass:
441.22637111
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SMILES and InChIs
SMILES:
N1(C(C(=O)NCC1)CC(=O)NCc1cc(cc(c1)OC)OC)Cc1c(OCC)cccc1
Canonical SMILES:
CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1cc(OC)cc(c1)OC
InChI:
InChI=1S/C24H31N3O5/c1-4-32-22-8-6-5-7-18(22)16-27-10-9-25-24(29)21(27)14-23(28)26-15-17-11-19(30-2)13-20(12-17)31-3/h5-8,11-13,21H,4,9-10,14-16H2,1-3H3,(H,25,29)(H,26,28)
InChIKey:
RROHOOWUGDIVSH-UHFFFAOYSA-N
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Cite this record
CBID:341750 http://www.chembase.cn/molecule-341750.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3,5-dimethoxyphenyl)methyl]-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
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IUPAC Traditional name
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N-[(3,5-dimethoxyphenyl)methyl]-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
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Synonyms
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N-(3,5-dimethoxybenzyl)-2-[1-(2-ethoxybenzyl)-3-oxo-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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13.668224
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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0.98984724
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LogD (pH = 7.4)
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1.5737681
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Log P
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1.5897875
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Molar Refractivity
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121.4342 cm3
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Polarizability
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47.269005 Å3
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Polar Surface Area
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89.13 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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2
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Log P
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3.28
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LOG S
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-1.31
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Polar Surface Area
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89.13 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent