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(2E)-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}-3-phenylprop-2-enamide
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ChemBase ID:
174289
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Molecular Formular:
C23H28N2O
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Molecular Mass:
348.48122
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Monoisotopic Mass:
348.22016353
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SMILES and InChIs
SMILES:
N1(C(CCCC1)CCc1c(cccc1)NC(=O)/C=C/c1ccccc1)C
Canonical SMILES:
O=C(Nc1ccccc1CCC1CCCCN1C)/C=C/c1ccccc1
InChI:
InChI=1S/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)/b17-14+
InChIKey:
UXIPFQUBOVWAQW-SAPNQHFASA-N
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Cite this record
CBID:174289 http://www.chembase.cn/molecule-174289.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2E)-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}-3-phenylprop-2-enamide
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IUPAC Traditional name
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(2E)-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}-3-phenylprop-2-enamide
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Synonyms
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(2E)-N-[2-[2-(1-Methyl-2-piperidinyl)ethyl]phenyl]-3-phenyl-2-propenamide
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.655109
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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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1.777016
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LogD (pH = 7.4)
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3.082852
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Log P
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5.155148
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Molar Refractivity
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111.0481 cm3
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Polarizability
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41.987263 Å3
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Polar Surface Area
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32.34 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
M326360
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An intermediate in the preparation of cinnamylpyridinium arenesulfonate salts. The compound may be used as a 5-HT2 antagonist for treating 5-HT2-related diseases such as haemorrhoids, for example. |
PATENTS
PATENTS
PubChem Patent
Google Patent