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

• ChemBase ID: 472364
• Molecular Formular: C16H24ClN3O2
• Molecular Mass: 325.83366
• Monoisotopic Mass: 325.1557047
• SMILES: C(=O)(Nc1c(cc(cc1)C)Cl)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)Nc1ccc(cc1Cl)C
• InChI: InChI=1S/C16H24ClN3O2/c1-12-4-5-15(14(17)9-12)19-16(22)18-6-8-20-7-2-3-13(10-20)11-21/h4-5,9,13,21H,2-3,6-8,10-11H2,1H3,(H2,18,19,22)
• InChIKey: KBLOTSCSZLJAPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.389084
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.59294325
• LogD (pH = 7.4): 1.18113
• Log P: 2.0574143
• Molar Refractivity: 90.803 cm^3
• Polarizability: 34.309692 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.28
• LOG S: -3.52
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 5