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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 944997-60-8
• MDL Number: MFCD11114380
• PubChem SID: 162248246
• PubChem CID: 44430519

CALCULATED PROPERTIES

• Acid pKa: 15.542299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3953047
• LogD (pH = 7.4): 3.4858959
• Log P: 3.4872181
• Molar Refractivity: 126.6977 cm^3
• Polarizability: 49.45044 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥44 mg/mL; H2O: insoluble
• Apperance: off-white solid

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Linear Formula: C27H35N3O2

DETAILS

Sigma Aldrich - C4494

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