1-cyclooctyl-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 837985
• Molecular Formular: C27H36N2O2
• Molecular Mass: 420.58694
• Monoisotopic Mass: 420.2776784
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(CC1)C1CCCCCCC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)C1CCCCCCC1
• InChI: InChI=1S/C27H36N2O2/c1-31-24-13-9-10-22(20-24)25-14-7-8-15-26(25)28-27(30)21-16-18-29(19-17-21)23-11-5-3-2-4-6-12-23/h7-10,13-15,20-21,23H,2-6,11-12,16-19H2,1H3,(H,28,30)
• InChIKey: RTYPYEYZLXZOTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclooctyl-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclooctyl-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-cyclooctyl-N-(3'-methoxy-2-biphenylyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.356946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3946092
• LogD (pH = 7.4): 3.0578165
• Log P: 5.875544
• Molar Refractivity: 128.4629 cm^3
• Polarizability: 50.91003 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.92
• LOG S: -5.58
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4