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N-cyclobutyl-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
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ChemBase ID:
370382
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Molecular Formular:
C19H27N3O4
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Molecular Mass:
361.43538
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Monoisotopic Mass:
361.20015636
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SMILES and InChIs
SMILES:
N1(C(C(=O)NCC1)CC(=O)NC1CCC1)Cc1cc(c(cc1)OC)OC
Canonical SMILES:
COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NC1CCC1
InChI:
InChI=1S/C19H27N3O4/c1-25-16-7-6-13(10-17(16)26-2)12-22-9-8-20-19(24)15(22)11-18(23)21-14-4-3-5-14/h6-7,10,14-15H,3-5,8-9,11-12H2,1-2H3,(H,20,24)(H,21,23)
InChIKey:
MCDBHLBIVXGPAN-UHFFFAOYSA-N
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Cite this record
CBID:370382 http://www.chembase.cn/molecule-370382.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-cyclobutyl-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
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IUPAC Traditional name
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N-cyclobutyl-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
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Synonyms
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N-cyclobutyl-2-[1-(3,4-dimethoxybenzyl)-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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13.80826
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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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0.10449689
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LogD (pH = 7.4)
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0.5656955
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Log P
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0.5763109
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Molar Refractivity
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97.422 cm3
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Polarizability
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38.12838 Å3
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Polar Surface Area
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79.9 Å2
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Rotatable Bonds
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7
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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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1.47
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LOG S
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-1.0
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Polar Surface Area
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79.9 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent