3-(4-chloro-3-fluorophenyl)-1-[(3R)-piperidin-3-yl]urea

• ChemBase ID: 662654
• Molecular Formular: C12H15ClFN3O
• Molecular Mass: 271.7184032
• Monoisotopic Mass: 271.08876802
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)F)N[C@H]1CNCCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)Cl)N[C@@H]1CCCNC1
• InChI: InChI=1S/C12H15ClFN3O/c13-10-4-3-8(6-11(10)14)16-12(18)17-9-2-1-5-15-7-9/h3-4,6,9,15H,1-2,5,7H2,(H2,16,17,18)/t9-/m1/s1
• InChIKey: KRUGDJYCYHYXKD-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.053823
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.2264677
• LogD (pH = 7.4): -0.14507498
• Log P: 1.9489944
• Molar Refractivity: 69.4512 cm^3
• Polarizability: 26.135988 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: 2.91
• LOG S: -3.67
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 2