3-(5-tert-butyl-2-methoxyphenyl)-1-[3-(3-hydroxypiperidin-1-yl)propyl]urea

• ChemBase ID: 452079
• Molecular Formular: C20H33N3O3
• Molecular Mass: 363.49432
• Monoisotopic Mass: 363.25219193
• SMILES: C(=O)(Nc1cc(C(C)(C)C)ccc1OC)NCCCN1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCCN1CCCC(C1)O)C(C)(C)C
• InChI: InChI=1S/C20H33N3O3/c1-20(2,3)15-8-9-18(26-4)17(13-15)22-19(25)21-10-6-12-23-11-5-7-16(24)14-23/h8-9,13,16,24H,5-7,10-12,14H2,1-4H3,(H2,21,22,25)
• InChIKey: HCYQAYYBGSHQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-tert-butyl-2-methoxyphenyl)-1-[3-(3-hydroxypiperidin-1-yl)propyl]urea
• IUPAC Traditional name: 3-(5-tert-butyl-2-methoxyphenyl)-1-[3-(3-hydroxypiperidin-1-yl)propyl]urea
• Synonyms: N-(5-tert-butyl-2-methoxyphenyl)-N'-[3-(3-hydroxypiperidin-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.98548
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6987438
• LogD (pH = 7.4): 0.9996323
• Log P: 2.3425386
• Molar Refractivity: 106.0115 cm^3
• Polarizability: 40.45671 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: 2.88
• LOG S: -4.31
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7