4-[3-(2-methylphenoxymethyl)piperidin-1-yl]pyrimidine

• ChemBase ID: 685121
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: N1(c2ncncc2)CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1OCC1CCCN(C1)c1ccncn1
• InChI: InChI=1S/C17H21N3O/c1-14-5-2-3-7-16(14)21-12-15-6-4-10-20(11-15)17-8-9-18-13-19-17/h2-3,5,7-9,13,15H,4,6,10-12H2,1H3
• InChIKey: ZMTGFDRLLPTKJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-methylphenoxymethyl)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 4-[3-(2-methylphenoxymethyl)piperidin-1-yl]pyrimidine
• Synonyms: 4-{3-[(2-methylphenoxy)methyl]piperidin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2277665
• LogD (pH = 7.4): 3.4169345
• Log P: 3.420027
• Molar Refractivity: 85.209 cm^3
• Polarizability: 32.032738 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.15
• LOG S: -4.41
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4