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

• ChemBase ID: 415817
• Molecular Formular: C23H27FN2O3
• Molecular Mass: 398.4704832
• Monoisotopic Mass: 398.20057095
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1ccc(F)cc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCCCc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O3/c1-29-21-7-3-2-6-18(21)15-26-16-19(10-13-22(26)27)23(28)25-14-4-5-17-8-11-20(24)12-9-17/h2-3,6-9,11-12,19H,4-5,10,13-16H2,1H3,(H,25,28)
• InChIKey: VGQZZHKPDABZDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0245075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0512276
• LogD (pH = 7.4): 3.0512276
• Log P: 3.0512276
• Molar Refractivity: 109.8212 cm^3
• Polarizability: 42.203533 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: 3.05
• LOG S: -4.89
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7