3-(2H-1,3-benzodioxol-5-yl)-1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-methylurea

• ChemBase ID: 420781
• Molecular Formular: C21H24FN3O3
• Molecular Mass: 385.4319632
• Monoisotopic Mass: 385.18016986
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24FN3O3/c1-24(21(26)23-16-8-9-19-20(11-16)28-14-27-19)17-6-4-10-25(13-17)12-15-5-2-3-7-18(15)22/h2-3,5,7-9,11,17H,4,6,10,12-14H2,1H3,(H,23,26)
• InChIKey: RJPJMJLLUSGMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-methylurea
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-methylurea
• Synonyms: N'-1,3-benzodioxol-5-yl-N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.478167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.367129
• LogD (pH = 7.4): 2.9785523
• Log P: 3.2993803
• Molar Refractivity: 105.2173 cm^3
• Polarizability: 39.923134 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -4.88
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4