3-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-1-(6-methylpyridin-3-yl)urea

• ChemBase ID: 834065
• Molecular Formular: C19H22F2N4O
• Molecular Mass: 360.4009864
• Monoisotopic Mass: 360.17616778
• SMILES: C(=O)(Nc1cnc(cc1)C)NC1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: O=C(Nc1ccc(nc1)C)NC1CCN(CC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H22F2N4O/c1-13-2-3-18(11-22-13)24-19(26)23-17-4-6-25(7-5-17)12-14-8-15(20)10-16(21)9-14/h2-3,8-11,17H,4-7,12H2,1H3,(H2,23,24,26)
• InChIKey: XWGGILONFOJMDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-1-(6-methylpyridin-3-yl)urea
• IUPAC Traditional name: 3-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-1-(6-methylpyridin-3-yl)urea
• Synonyms: N-[1-(3,5-difluorobenzyl)piperidin-4-yl]-N'-(6-methylpyridin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.437523
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28495246
• LogD (pH = 7.4): 1.8531247
• Log P: 2.0514677
• Molar Refractivity: 97.4255 cm^3
• Polarizability: 36.167847 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.77
• LOG S: -4.19
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4