1-[2-(2-ethoxyethoxy)phenyl]-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea

• ChemBase ID: 449778
• Molecular Formular: C16H25N3O4
• Molecular Mass: 323.3874
• Monoisotopic Mass: 323.1845063
• SMILES: C(=O)(Nc1c(OCCOCC)cccc1)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: CCOCCOc1ccccc1NC(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C16H25N3O4/c1-2-22-9-10-23-15-6-4-3-5-13(15)19-16(21)18-12-7-8-17-11-14(12)20/h3-6,12,14,17,20H,2,7-11H2,1H3,(H2,18,19,21)/t12-,14-/m1/s1
• InChIKey: LTMABWJZKDAULT-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-ethoxyethoxy)phenyl]-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea
• IUPAC Traditional name: 1-[2-(2-ethoxyethoxy)phenyl]-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea
• Synonyms: N-[2-(2-ethoxyethoxy)phenyl]-N'-[(3R*,4R*)-3-hydroxypiperidin-4-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.962091
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.9505227
• LogD (pH = 7.4): -1.7809995
• Log P: 0.20671141
• Molar Refractivity: 88.0032 cm^3
• Polarizability: 33.891636 Å^3
• Polar Surface Area: 91.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.31
• LOG S: -3.13
• Polar Surface Area: 91.85 Å^2
• Rotatable Bonds: 7