1-(2-chloro-4-fluorophenyl)-3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}urea

• ChemBase ID: 642718
• Molecular Formular: C16H23ClFN3O2
• Molecular Mass: 343.8241232
• Monoisotopic Mass: 343.14628289
• SMILES: C(=O)(Nc1c(cc(cc1)F)Cl)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)Nc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H23ClFN3O2/c17-14-10-12(18)5-6-15(14)20-16(23)19-7-3-9-21-8-2-1-4-13(21)11-22/h5-6,10,13,22H,1-4,7-9,11H2,(H2,19,20,23)
• InChIKey: HKBIVNKBFZIRGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-fluorophenyl)-3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}urea
• IUPAC Traditional name: 1-(2-chloro-4-fluorophenyl)-3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}urea
• Synonyms: N-(2-chloro-4-fluorophenyl)-N'-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.33891
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0576011
• LogD (pH = 7.4): 0.5328542
• Log P: 2.1464689
• Molar Refractivity: 90.5046 cm^3
• Polarizability: 34.10768 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.94
• LOG S: -4.22
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6