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N-{[4-(morpholin-4-yl)phenyl]methyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
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ChemBase ID:
460181
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Molecular Formular:
C26H33N3O3
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Molecular Mass:
435.55852
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Monoisotopic Mass:
435.25219193
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SMILES and InChIs
SMILES:
N1(C(=O)CCC(C(=O)NCc2ccc(N3CCOCC3)cc2)C1)CCCc1ccccc1
Canonical SMILES:
O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1ccc(cc1)N1CCOCC1
InChI:
InChI=1S/C26H33N3O3/c30-25-13-10-23(20-29(25)14-4-7-21-5-2-1-3-6-21)26(31)27-19-22-8-11-24(12-9-22)28-15-17-32-18-16-28/h1-3,5-6,8-9,11-12,23H,4,7,10,13-20H2,(H,27,31)
InChIKey:
FTZBRMLNNWWPNY-UHFFFAOYSA-N
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Cite this record
CBID:460181 http://www.chembase.cn/molecule-460181.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[4-(morpholin-4-yl)phenyl]methyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
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IUPAC Traditional name
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N-{[4-(morpholin-4-yl)phenyl]methyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
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Synonyms
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N-[4-(4-morpholinyl)benzyl]-6-oxo-1-(3-phenylpropyl)-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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15.587355
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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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LogD (pH = 5.5)
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2.9557147
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LogD (pH = 7.4)
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2.95574
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Log P
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2.9557405
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Molar Refractivity
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126.6447 cm3
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Polarizability
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48.49133 Å3
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Polar Surface Area
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61.88 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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3
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H Donor
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1
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Log P
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3.01
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LOG S
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-4.59
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Polar Surface Area
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61.88 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