N-[(3-fluorophenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 607842
• Molecular Formular: C19H26FN3O2
• Molecular Mass: 347.4270432
• Monoisotopic Mass: 347.20090531
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)NCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C19H26FN3O2/c20-16-6-3-5-15(13-16)14-21-19(25)23-11-2-1-7-17(23)9-12-22-10-4-8-18(22)24/h3,5-6,13,17H,1-2,4,7-12,14H2,(H,21,25)
• InChIKey: DZYRJVWSFYIRAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(3-fluorobenzyl)-2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.554941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6170039
• LogD (pH = 7.4): 1.6170042
• Log P: 1.6170042
• Molar Refractivity: 94.5249 cm^3
• Polarizability: 36.04735 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.94
• LOG S: -3.39
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5