N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-methoxypropanamide

• ChemBase ID: 623992
• Molecular Formular: C16H23FN2O2
• Molecular Mass: 294.3644232
• Monoisotopic Mass: 294.17435621
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)CCOC)CCC1
• Canonical SMILES: COCCC(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C16H23FN2O2/c1-21-10-8-16(20)18-14-6-4-9-19(12-14)11-13-5-2-3-7-15(13)17/h2-3,5,7,14H,4,6,8-12H2,1H3,(H,18,20)
• InChIKey: TVHAMCAVFDCMLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-methoxypropanamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-methoxypropanamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.983753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16636646
• LogD (pH = 7.4): 1.364807
• Log P: 1.607663
• Molar Refractivity: 80.5747 cm^3
• Polarizability: 31.105574 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -1.84
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5