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944997-60-8 molecular structure
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2-cyclohexyl-2-phenyl-N-{1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}acetamide

ChemBase ID: 154107
Molecular Formular: C27H35N3O2
Molecular Mass: 433.5857
Monoisotopic Mass: 433.27292738
SMILES and InChIs

SMILES:
c1ccc(cc1)C(C1CCCCC1)C(=O)NC1CCN(CC1)C(=O)CCc1cccnc1
Canonical SMILES:
O=C(N1CCC(CC1)NC(=O)C(c1ccccc1)C1CCCCC1)CCc1cccnc1
InChI:
InChI=1S/C27H35N3O2/c31-25(14-13-21-8-7-17-28-20-21)30-18-15-24(16-19-30)29-27(32)26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1,3-4,7-10,17,20,23-24,26H,2,5-6,11-16,18-19H2,(H,29,32)
InChIKey:
RMFOYNMWESQGBZ-UHFFFAOYSA-N

Cite this record

CBID:154107 http://www.chembase.cn/molecule-154107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclohexyl-2-phenyl-N-{1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}acetamide
IUPAC Traditional name
2-cyclohexyl-2-phenyl-N-{1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}acetamide
Synonyms
Benzeneacetamide,α-cyclohexyl-N-[1-[1-oxo-3-(3-pyridinyl)propyl]-4-piperidinyl]-
a-cyclohexyl-N-[1-[1-oxo-3-(3-pyridinyl)propyl]-4-piperidinyl]-benzeneacetamide
C3A Receptor Agonist
CAS Number
944997-60-8
MDL Number
MFCD11114380
PubChem SID
162248246
PubChem CID
44430519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C4494 external link Add to cart Please log in.
Data Source Data ID
PubChem 44430519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.542299  H Acceptors
H Donor LogD (pH = 5.5) 3.3953047 
LogD (pH = 7.4) 3.4858959  Log P 3.4872181 
Molar Refractivity 126.6977 cm3 Polarizability 49.45044 Å3
Polar Surface Area 62.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥44 mg/mL expand Show data source
H2O: insoluble expand Show data source
Apperance
off-white solid expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H413 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Linear Formula
C27H35N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C4494 external link
Biochem/physiol Actions
Complement component 3a receptor 1 (C3AR1) is a G protein-coupled receptor protein involved in the complement system.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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