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1-acetyl-N-[2-(3-phenoxyphenyl)ethyl]piperidine-3-carboxamide
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ChemBase ID:
370737
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Molecular Formular:
C22H26N2O3
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Molecular Mass:
366.45344
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Monoisotopic Mass:
366.1943427
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SMILES and InChIs
SMILES:
N1(C(=O)C)CC(C(=O)NCCc2cc(Oc3ccccc3)ccc2)CCC1
Canonical SMILES:
O=C(C1CCCN(C1)C(=O)C)NCCc1cccc(c1)Oc1ccccc1
InChI:
InChI=1S/C22H26N2O3/c1-17(25)24-14-6-8-19(16-24)22(26)23-13-12-18-7-5-11-21(15-18)27-20-9-3-2-4-10-20/h2-5,7,9-11,15,19H,6,8,12-14,16H2,1H3,(H,23,26)
InChIKey:
LIVJRWKVAIQGQD-UHFFFAOYSA-N
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Cite this record
CBID:370737 http://www.chembase.cn/molecule-370737.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-acetyl-N-[2-(3-phenoxyphenyl)ethyl]piperidine-3-carboxamide
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IUPAC Traditional name
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1-acetyl-N-[2-(3-phenoxyphenyl)ethyl]piperidine-3-carboxamide
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Synonyms
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1-acetyl-N-[2-(3-phenoxyphenyl)ethyl]-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)
Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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Acid pKa
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15.476162
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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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2.5762367
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LogD (pH = 7.4)
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2.576237
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Log P
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2.576237
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Molar Refractivity
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104.8145 cm3
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Polarizability
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40.75678 Å3
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Polar Surface Area
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58.64 Å2
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Rotatable Bonds
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6
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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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3.16
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LOG S
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-4.57
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Polar Surface Area
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58.64 Å2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent