3-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-(4-methoxyphenyl)urea

• ChemBase ID: 671190
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: C(=O)(NC1CN(Cc2c(F)cccc2)CCC1)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H24FN3O2/c1-26-18-10-8-16(9-11-18)22-20(25)23-17-6-4-12-24(14-17)13-15-5-2-3-7-19(15)21/h2-3,5,7-11,17H,4,6,12-14H2,1H3,(H2,22,23,25)
• InChIKey: ZMXFSNLSRRILEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-(4-methoxyphenyl)urea
• IUPAC Traditional name: 3-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-(4-methoxyphenyl)urea
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N'-(4-methoxyphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5476599
• LogD (pH = 7.4): 3.063658
• Log P: 3.2947996
• Molar Refractivity: 101.0169 cm^3
• Polarizability: 38.113586 Å^3
• Polar Surface Area: 53.6 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: 2.93
• LOG S: -4.31
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5