5-(azocane-1-carbonyl)-1-[(2-fluorophenyl)methyl]piperidin-2-one

• ChemBase ID: 865470
• Molecular Formular: C20H27FN2O2
• Molecular Mass: 346.4389832
• Monoisotopic Mass: 346.20565633
• SMILES: N1(C(=O)CCC(C(=O)N2CCCCCCC2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C1CCC(CN1Cc1ccccc1F)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H27FN2O2/c21-18-9-5-4-8-16(18)14-23-15-17(10-11-19(23)24)20(25)22-12-6-2-1-3-7-13-22/h4-5,8-9,17H,1-3,6-7,10-15H2
• InChIKey: GQXXYKZFQQCWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azocane-1-carbonyl)-1-[(2-fluorophenyl)methyl]piperidin-2-one
• IUPAC Traditional name: 5-(azocane-1-carbonyl)-1-[(2-fluorophenyl)methyl]piperidin-2-one
• Synonyms: 5-(1-azocanylcarbonyl)-1-(2-fluorobenzyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7143743
• LogD (pH = 7.4): 2.7143755
• Log P: 2.7143755
• Molar Refractivity: 95.6301 cm^3
• Polarizability: 36.733665 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.04
• LOG S: -2.52
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3