5-(azepane-1-carbonyl)-1-[2-(3-fluorophenyl)ethyl]piperidin-2-one

• ChemBase ID: 501690
• Molecular Formular: C20H27FN2O2
• Molecular Mass: 346.4389832
• Monoisotopic Mass: 346.20565633
• SMILES: N1(C(=O)CCC(C(=O)N2CCCCCC2)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H27FN2O2/c21-18-7-5-6-16(14-18)10-13-23-15-17(8-9-19(23)24)20(25)22-11-3-1-2-4-12-22/h5-7,14,17H,1-4,8-13,15H2
• InChIKey: NTSPWTOYWJWDKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-1-[2-(3-fluorophenyl)ethyl]piperidin-2-one
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-1-[2-(3-fluorophenyl)ethyl]piperidin-2-one
• Synonyms: 5-(1-azepanylcarbonyl)-1-[2-(3-fluorophenyl)ethyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5584667
• LogD (pH = 7.4): 2.5584679
• Log P: 2.5584679
• Molar Refractivity: 95.7841 cm^3
• Polarizability: 36.73582 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: 3.1
• LOG S: -3.03
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4