4-[3-(2-methoxybenzoyl)piperidin-1-yl]-2-methylpyrimidine

• ChemBase ID: 469808
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: n1c(N2CC(C(=O)c3c(OC)cccc3)CCC2)ccnc1C
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)c1ccnc(n1)C
• InChI: InChI=1S/C18H21N3O2/c1-13-19-10-9-17(20-13)21-11-5-6-14(12-21)18(22)15-7-3-4-8-16(15)23-2/h3-4,7-10,14H,5-6,11-12H2,1-2H3
• InChIKey: SLQOWDUJROZHEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-methoxybenzoyl)piperidin-1-yl]-2-methylpyrimidine
• IUPAC Traditional name: 4-[3-(2-methoxybenzoyl)piperidin-1-yl]-2-methylpyrimidine
• Synonyms: (2-methoxyphenyl)[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methanone

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 90.597 cm^3
• Polarizability: 33.923553 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.796756
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.021131
• LogD (pH = 7.4): 2.9686263
• Log P: 3.0228148

供应商提供(Chembridge)

• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.44
• LOG S: -3.56