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3-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide
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ChemBase ID:
370068
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Molecular Formular:
C19H29N3O3
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Molecular Mass:
347.45186
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Monoisotopic Mass:
347.2208918
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SMILES and InChIs
SMILES:
C(=O)(c1cc(CCC(O)(C)C)ccc1)NCCCN1CC(=O)NCC1
Canonical SMILES:
O=C1NCCN(C1)CCCNC(=O)c1cccc(c1)CCC(O)(C)C
InChI:
InChI=1S/C19H29N3O3/c1-19(2,25)8-7-15-5-3-6-16(13-15)18(24)21-9-4-11-22-12-10-20-17(23)14-22/h3,5-6,13,25H,4,7-12,14H2,1-2H3,(H,20,23)(H,21,24)
InChIKey:
OXMDRYKAZLCGHL-UHFFFAOYSA-N
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Cite this record
CBID:370068 http://www.chembase.cn/molecule-370068.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide
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IUPAC Traditional name
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3-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide
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Synonyms
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3-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxo-1-piperazinyl)propyl]benzamide
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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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13.914519
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-0.31654587
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LogD (pH = 7.4)
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0.48200488
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Log P
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0.5123901
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Molar Refractivity
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98.981 cm3
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Polarizability
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37.81229 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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8
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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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3
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Log P
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-0.27
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LOG S
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-2.81
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Polar Surface Area
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81.67 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent