3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(3-methylphenyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 824340
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C21H27N3O2/c1-14-6-4-7-17(12-14)18-8-5-11-24(13-18)20(25)10-9-19-15(2)22-21(26)23-16(19)3/h4,6-7,12,18H,5,8-11,13H2,1-3H3,(H,22,23,26)
• InChIKey: CEFHKUZCRCHPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(3-methylphenyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(3-methylphenyl)piperidin-1-yl]propan-1-one
• Synonyms: 4,6-dimethyl-5-{3-[3-(3-methylphenyl)-1-piperidinyl]-3-oxopropyl}-2-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2729805
• LogD (pH = 7.4): 3.2729867
• Log P: 3.2729874
• Molar Refractivity: 103.1062 cm^3
• Polarizability: 39.245514 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -3.41
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4