1-[3-(benzyloxy)phenyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]urea

• ChemBase ID: 488629
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)(Nc1cc(OCc2ccccc2)ccc1)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CNC(=O)Nc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-24-12-10-21(26,11-13-24)16-22-20(25)23-18-8-5-9-19(14-18)27-15-17-6-3-2-4-7-17/h2-9,14,26H,10-13,15-16H2,1H3,(H2,22,23,25)
• InChIKey: UTMNGSCWMUQHNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(benzyloxy)phenyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]urea
• IUPAC Traditional name: 1-[3-(benzyloxy)phenyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]urea
• Synonyms: N-[3-(benzyloxy)phenyl]-N'-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.113705
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9649795
• LogD (pH = 7.4): 0.78234285
• Log P: 1.9283614
• Molar Refractivity: 107.2032 cm^3
• Polarizability: 40.916157 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.53
• LOG S: -4.05
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6