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N-(4-butylphenyl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
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ChemBase ID:
510208
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Molecular Formular:
C17H25N3O3
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Molecular Mass:
319.3987
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Monoisotopic Mass:
319.18959168
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SMILES and InChIs
SMILES:
C(=O)(N1C(C(=O)NCC1)CCO)Nc1ccc(cc1)CCCC
Canonical SMILES:
CCCCc1ccc(cc1)NC(=O)N1CCNC(=O)C1CCO
InChI:
InChI=1S/C17H25N3O3/c1-2-3-4-13-5-7-14(8-6-13)19-17(23)20-11-10-18-16(22)15(20)9-12-21/h5-8,15,21H,2-4,9-12H2,1H3,(H,18,22)(H,19,23)
InChIKey:
VBNMRFRZGBCVEN-UHFFFAOYSA-N
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Cite this record
CBID:510208 http://www.chembase.cn/molecule-510208.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(4-butylphenyl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
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IUPAC Traditional name
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N-(4-butylphenyl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
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Synonyms
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N-(4-butylphenyl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
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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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13.458956
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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1.476896
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LogD (pH = 7.4)
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1.4768957
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Log P
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1.476896
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Molar Refractivity
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89.9728 cm3
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Polarizability
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33.954746 Å3
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Polar Surface Area
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81.67 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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3
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H Donor
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3
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Log P
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0.46
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LOG S
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-1.92
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Polar Surface Area
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81.67 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