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N-[(2,5-dimethoxyphenyl)methyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
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ChemBase ID:
450154
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Molecular Formular:
C23H28FN3O5
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Molecular Mass:
445.4839232
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Monoisotopic Mass:
445.20129923
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SMILES and InChIs
SMILES:
N1(C(C(=O)NCC1)CC(=O)NCc1c(ccc(c1)OC)OC)Cc1c(cc(cc1)OC)F
Canonical SMILES:
COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1cc(OC)ccc1OC
InChI:
InChI=1S/C23H28FN3O5/c1-30-17-6-7-21(32-3)16(10-17)13-26-22(28)12-20-23(29)25-8-9-27(20)14-15-4-5-18(31-2)11-19(15)24/h4-7,10-11,20H,8-9,12-14H2,1-3H3,(H,25,29)(H,26,28)
InChIKey:
OZYHLHQEPIDQGA-UHFFFAOYSA-N
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Cite this record
CBID:450154 http://www.chembase.cn/molecule-450154.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2,5-dimethoxyphenyl)methyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
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IUPAC Traditional name
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N-[(2,5-dimethoxyphenyl)methyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
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Synonyms
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N-(2,5-dimethoxybenzyl)-2-[1-(2-fluoro-4-methoxybenzyl)-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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12.880054
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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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1.1559178
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LogD (pH = 7.4)
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1.3720835
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Log P
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1.3756814
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Molar Refractivity
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116.902 cm3
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Polarizability
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45.13428 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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9
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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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3.03
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LOG S
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-1.81
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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