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1-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
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ChemBase ID:
323032
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Molecular Formular:
C19H28N2O4
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Molecular Mass:
348.43662
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Monoisotopic Mass:
348.20490739
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SMILES and InChIs
SMILES:
c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC(C(=O)O)(CC=C)CCC1
Canonical SMILES:
C=CCC1(CCCN(C1)Cc1cc(oc1C(C)(C)C)C(=O)N)C(=O)O
InChI:
InChI=1S/C19H28N2O4/c1-5-7-19(17(23)24)8-6-9-21(12-19)11-13-10-14(16(20)22)25-15(13)18(2,3)4/h5,10H,1,6-9,11-12H2,2-4H3,(H2,20,22)(H,23,24)
InChIKey:
QXXBXIKMPHJLJF-UHFFFAOYSA-N
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Cite this record
CBID:323032 http://www.chembase.cn/molecule-323032.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
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IUPAC Traditional name
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1-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
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Synonyms
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3-allyl-1-{[5-(aminocarbonyl)-2-tert-butyl-3-furyl]methyl}-3-piperidinecarboxylic acid
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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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3.772375
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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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-0.07250217
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LogD (pH = 7.4)
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-0.07350096
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Log P
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-0.06815364
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Molar Refractivity
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96.5884 cm3
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Polarizability
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36.824543 Å3
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Polar Surface Area
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96.77 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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2.47
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LOG S
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-3.85
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Polar Surface Area
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96.77 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent