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

• ChemBase ID: 387256
• Molecular Formular: C19H27FN2O
• Molecular Mass: 318.4288832
• Monoisotopic Mass: 318.21074171
• SMILES: C(=O)(NC1CN(Cc2c(F)cccc2)CCC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H27FN2O/c20-18-11-5-4-9-16(18)13-22-12-6-10-17(14-22)21-19(23)15-7-2-1-3-8-15/h4-5,9,11,15,17H,1-3,6-8,10,12-14H2,(H,21,23)
• InChIKey: NSYKERQPAHSJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.13961
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9435954
• LogD (pH = 7.4): 3.4406967
• Log P: 3.6582742
• Molar Refractivity: 90.6241 cm^3
• Polarizability: 35.19164 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.02
• LOG S: -3.4
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4