3-(2,6-dimethylphenyl)-1-{[1-(oxan-4-yl)piperidin-3-yl]methyl}urea

• ChemBase ID: 592264
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(CC(CNC(=O)Nc2c(cccc2C)C)CCC1)C1CCOCC1
• Canonical SMILES: O=C(Nc1c(C)cccc1C)NCC1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C20H31N3O2/c1-15-5-3-6-16(2)19(15)22-20(24)21-13-17-7-4-10-23(14-17)18-8-11-25-12-9-18/h3,5-6,17-18H,4,7-14H2,1-2H3,(H2,21,22,24)
• InChIKey: REDLFJCSHKJITD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethylphenyl)-1-{[1-(oxan-4-yl)piperidin-3-yl]methyl}urea
• IUPAC Traditional name: 3-(2,6-dimethylphenyl)-1-{[1-(oxan-4-yl)piperidin-3-yl]methyl}urea
• Synonyms: N-(2,6-dimethylphenyl)-N'-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.980161
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.805199
• LogD (pH = 7.4): 0.3361904
• Log P: 2.6180792
• Molar Refractivity: 103.2226 cm^3
• Polarizability: 39.04921 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.71
• LOG S: -5.74
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4