N-[2-(3-fluorophenyl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 394021
• Molecular Formular: C23H27FN2O3
• Molecular Mass: 398.4704832
• Monoisotopic Mass: 398.20057095
• SMILES: N1(C(=O)CCC(C(=O)NCCc2cc(F)ccc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C23H27FN2O3/c1-29-21-8-5-17(6-9-21)12-14-26-16-19(7-10-22(26)27)23(28)25-13-11-18-3-2-4-20(24)15-18/h2-6,8-9,15,19H,7,10-14,16H2,1H3,(H,25,28)
• InChIKey: BFCWLTJVASKBLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-fluorophenyl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(3-fluorophenyl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-[2-(3-fluorophenyl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.001336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.89532
• LogD (pH = 7.4): 2.8953202
• Log P: 2.8953202
• Molar Refractivity: 109.9752 cm^3
• Polarizability: 42.20514 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -4.47
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7