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N-cyclooctyl-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
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ChemBase ID:
320241
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Molecular Formular:
C22H33N3O3
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Molecular Mass:
387.51572
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Monoisotopic Mass:
387.25219193
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SMILES and InChIs
SMILES:
N1(C(C(=O)NCC1)CC(=O)NC1CCCCCCC1)Cc1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NC1CCCCCCC1
InChI:
InChI=1S/C22H33N3O3/c1-28-19-11-7-8-17(14-19)16-25-13-12-23-22(27)20(25)15-21(26)24-18-9-5-3-2-4-6-10-18/h7-8,11,14,18,20H,2-6,9-10,12-13,15-16H2,1H3,(H,23,27)(H,24,26)
InChIKey:
JIZCOJWOXYUVCL-UHFFFAOYSA-N
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Cite this record
CBID:320241 http://www.chembase.cn/molecule-320241.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-cyclooctyl-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
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IUPAC Traditional name
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N-cyclooctyl-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
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Synonyms
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N-cyclooctyl-2-[1-(3-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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14.180616
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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1.8035574
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LogD (pH = 7.4)
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2.4903
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Log P
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2.5122569
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Molar Refractivity
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109.3628 cm3
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Polarizability
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42.952553 Å3
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Polar Surface Area
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70.67 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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3.97
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LOG S
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-2.27
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Polar Surface Area
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70.67 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