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

• ChemBase ID: 656959
• Molecular Formular: C17H26ClN3O3
• Molecular Mass: 355.85964
• Monoisotopic Mass: 355.16626939
• SMILES: C(=O)(Nc1cc(c(cc1)OCC)Cl)NCCN1CC(CO)CCC1
• Canonical SMILES: CCOc1ccc(cc1Cl)NC(=O)NCCN1CCCC(C1)CO
• InChI: InChI=1S/C17H26ClN3O3/c1-2-24-16-6-5-14(10-15(16)18)20-17(23)19-7-9-21-8-3-4-13(11-21)12-22/h5-6,10,13,22H,2-4,7-9,11-12H2,1H3,(H2,19,20,23)
• InChIKey: MTCVTHLGPPNGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.841666
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.92933
• LogD (pH = 7.4): 0.8443659
• Log P: 1.7431297
• Molar Refractivity: 96.9736 cm^3
• Polarizability: 36.929268 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.49
• LOG S: -3.92
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7