1-[3-(benzyloxy)phenyl]-3-[1-(2-hydroxyethyl)piperidin-4-yl]urea

• ChemBase ID: 518938
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)(Nc1cc(OCc2ccccc2)ccc1)NC1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)NC(=O)Nc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c25-14-13-24-11-9-18(10-12-24)22-21(26)23-19-7-4-8-20(15-19)27-16-17-5-2-1-3-6-17/h1-8,15,18,25H,9-14,16H2,(H2,22,23,26)
• InChIKey: SWZAXVFBKOQSKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(benzyloxy)phenyl]-3-[1-(2-hydroxyethyl)piperidin-4-yl]urea
• IUPAC Traditional name: 1-[3-(benzyloxy)phenyl]-3-[1-(2-hydroxyethyl)piperidin-4-yl]urea
• Synonyms: N-[3-(benzyloxy)phenyl]-N'-[1-(2-hydroxyethyl)piperidin-4-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.133453
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7679587
• LogD (pH = 7.4): 0.9992429
• Log P: 2.0045927
• Molar Refractivity: 107.3136 cm^3
• Polarizability: 40.916157 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: 3.31
• LOG S: -4.72
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7