3-[2-(2-chlorophenyl)ethyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase ID: 370172
• Molecular Formular: C21H26ClN3O2
• Molecular Mass: 387.90304
• Monoisotopic Mass: 387.17135477
• SMILES: C(=O)(Nc1ccc(OC2CCN(CC2)C)cc1)NCCc1c(Cl)cccc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C21H26ClN3O2/c1-25-14-11-19(12-15-25)27-18-8-6-17(7-9-18)24-21(26)23-13-10-16-4-2-3-5-20(16)22/h2-9,19H,10-15H2,1H3,(H2,23,24,26)
• InChIKey: VLJTUVIUHPPINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-chlorophenyl)ethyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC Traditional name: 3-[2-(2-chlorophenyl)ethyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• Synonyms: N-[2-(2-chlorophenyl)ethyl]-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.206062
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.64874715
• LogD (pH = 7.4): 2.384452
• Log P: 3.5874007
• Molar Refractivity: 110.5811 cm^3
• Polarizability: 42.163822 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.92
• LOG S: -5.38
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6