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

• ChemBase ID: 840392
• Molecular Formular: C20H22FN3O2
• Molecular Mass: 355.4059832
• Monoisotopic Mass: 355.16960518
• SMILES: C(=O)(C(=O)Nc1ccccc1)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(C(=O)NC1CCCN(C1)Cc1ccccc1F)Nc1ccccc1
• InChI: InChI=1S/C20H22FN3O2/c21-18-11-5-4-7-15(18)13-24-12-6-10-17(14-24)23-20(26)19(25)22-16-8-2-1-3-9-16/h1-5,7-9,11,17H,6,10,12-14H2,(H,22,25)(H,23,26)
• InChIKey: AGXCBIGMZWIDEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.154787
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6284132
• LogD (pH = 7.4): 2.843035
• Log P: 2.9386678
• Molar Refractivity: 99.4941 cm^3
• Polarizability: 37.514706 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -4.05
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5