3-(4-fluoro-2-methylphenyl)-1-[(3R)-piperidin-3-yl]urea

• ChemBase ID: 591109
• Molecular Formular: C13H18FN3O
• Molecular Mass: 251.2999232
• Monoisotopic Mass: 251.14339043
• SMILES: C(=O)(Nc1c(cc(cc1)F)C)N[C@H]1CNCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)N[C@@H]1CCCNC1
• InChI: InChI=1S/C13H18FN3O/c1-9-7-10(14)4-5-12(9)17-13(18)16-11-3-2-6-15-8-11/h4-5,7,11,15H,2-3,6,8H2,1H3,(H2,16,17,18)/t11-/m1/s1
• InChIKey: VZEDRFHTDJUXSE-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluoro-2-methylphenyl)-1-[(3R)-piperidin-3-yl]urea
• IUPAC Traditional name: 3-(4-fluoro-2-methylphenyl)-1-[(3R)-piperidin-3-yl]urea
• Synonyms: N-(4-fluoro-2-methylphenyl)-N'-[(3R)-piperidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.053555
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.3170916
• LogD (pH = 7.4): -0.23570147
• Log P: 1.8583711
• Molar Refractivity: 69.6876 cm^3
• Polarizability: 25.947752 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.27
• LOG S: -2.97
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 2