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1-[2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]piperidine-3-carboxamide
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ChemBase ID:
460124
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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:
c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N1CC(C(=O)N)CCC1
Canonical SMILES:
CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N1CCCC(C1)C(=O)N
InChI:
InChI=1S/C22H33N3O3/c1-5-8-25-14(2)16(20-17(25)11-22(3,4)12-18(20)26)10-19(27)24-9-6-7-15(13-24)21(23)28/h15H,5-13H2,1-4H3,(H2,23,28)
InChIKey:
YJQDIGKLYLJRBR-UHFFFAOYSA-N
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Cite this record
CBID:460124 http://www.chembase.cn/molecule-460124.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]piperidine-3-carboxamide
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IUPAC Traditional name
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1-[2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetyl]piperidine-3-carboxamide
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Synonyms
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1-[(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]-3-piperidinecarboxamide
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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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15.766565
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.7149696
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LogD (pH = 7.4)
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1.7149698
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Log P
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1.7149698
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Molar Refractivity
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110.433 cm3
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Polarizability
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42.04591 Å3
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Polar Surface Area
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85.4 Å2
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Rotatable Bonds
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5
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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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1
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Log P
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3.85
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LOG S
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-3.74
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Polar Surface Area
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85.4 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent