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

• ChemBase ID: 674117
• Molecular Formular: C16H24ClN3O3
• Molecular Mass: 341.83306
• Monoisotopic Mass: 341.15061932
• SMILES: C(=O)(Nc1cc(c(cc1)OC)Cl)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C16H24ClN3O3/c1-23-15-6-5-12(10-14(15)17)19-16(22)18-7-9-20-8-3-2-4-13(20)11-21/h5-6,10,13,21H,2-4,7-9,11H2,1H3,(H2,18,19,22)
• InChIKey: BEEFTRTVXVNVLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8373165
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.86910254
• LogD (pH = 7.4): 0.9049215
• Log P: 1.7861358
• Molar Refractivity: 91.886 cm^3
• Polarizability: 35.095398 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.86
• LOG S: -4.13
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6