5-(azocane-1-carbonyl)-1-(2-phenylethyl)piperidin-2-one

• ChemBase ID: 568919
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(=O)CCC(C(=O)N2CCCCCCC2)C1)CCc1ccccc1
• Canonical SMILES: O=C1CCC(CN1CCc1ccccc1)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C21H30N2O2/c24-20-12-11-19(21(25)22-14-7-2-1-3-8-15-22)17-23(20)16-13-18-9-5-4-6-10-18/h4-6,9-10,19H,1-3,7-8,11-17H2
• InChIKey: FPDZRIHYVRZXFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azocane-1-carbonyl)-1-(2-phenylethyl)piperidin-2-one
• IUPAC Traditional name: 5-(azocane-1-carbonyl)-1-(2-phenylethyl)piperidin-2-one
• Synonyms: 5-(1-azocanylcarbonyl)-1-(2-phenylethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8603334
• LogD (pH = 7.4): 2.8603346
• Log P: 2.8603346
• Molar Refractivity: 100.1687 cm^3
• Polarizability: 38.91063 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.52
• LOG S: -2.69
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4