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1-[2-(3-fluorophenyl)ethyl]-N-[2-(1H-indol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
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ChemBase ID:
322753
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Molecular Formular:
C24H26FN3O2
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Molecular Mass:
407.4805432
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Monoisotopic Mass:
407.20090531
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SMILES and InChIs
SMILES:
N1(C(=O)CCC(C(=O)NCCn2ccc3c2cccc3)C1)CCc1cc(F)ccc1
Canonical SMILES:
Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCCn1ccc2c1cccc2
InChI:
InChI=1S/C24H26FN3O2/c25-21-6-3-4-18(16-21)10-13-28-17-20(8-9-23(28)29)24(30)26-12-15-27-14-11-19-5-1-2-7-22(19)27/h1-7,11,14,16,20H,8-10,12-13,15,17H2,(H,26,30)
InChIKey:
DEBVJASWQBOWKJ-UHFFFAOYSA-N
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Cite this record
CBID:322753 http://www.chembase.cn/molecule-322753.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[2-(3-fluorophenyl)ethyl]-N-[2-(1H-indol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
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IUPAC Traditional name
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1-[2-(3-fluorophenyl)ethyl]-N-[2-(indol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
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Synonyms
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1-[2-(3-fluorophenyl)ethyl]-N-[2-(1H-indol-1-yl)ethyl]-6-oxo-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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15.158267
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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3.164016
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LogD (pH = 7.4)
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3.164016
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Log P
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3.164016
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Molar Refractivity
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114.2166 cm3
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Polarizability
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44.873684 Å3
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Polar Surface Area
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54.34 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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3
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H Donor
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1
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Log P
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4.06
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LOG S
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-5.44
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Polar Surface Area
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54.34 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