1-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide

• ChemBase ID: 365702
• Molecular Formular: C20H28FN3O3
• Molecular Mass: 377.4530232
• Monoisotopic Mass: 377.21146999
• SMILES: N1(C(=O)CN2CCC(C(=O)N)CC2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O3/c21-17-3-5-18(6-4-17)27-14-15-2-1-9-24(12-15)19(25)13-23-10-7-16(8-11-23)20(22)26/h3-6,15-16H,1-2,7-14H2,(H2,22,26)
• InChIKey: OXYOPGIHBFUGEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• Synonyms: 1-(2-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.174114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2691816
• LogD (pH = 7.4): 0.4236521
• Log P: 0.87180096
• Molar Refractivity: 100.8122 cm^3
• Polarizability: 38.969532 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -3.38
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6