5-[3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase ID: 854623
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(C(=O)N2CC(CCC2)CCCOC)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C21H27N3O3/c1-15-7-9-17(10-8-15)19-22-13-18(20(25)23-19)21(26)24-11-3-5-16(14-24)6-4-12-27-2/h7-10,13,16H,3-6,11-12,14H2,1-2H3,(H,22,23,25)
• InChIKey: OLFWCAVMAOGFDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• Synonyms: 5-{[3-(3-methoxypropyl)piperidin-1-yl]carbonyl}-2-(4-methylphenyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.326629
• LogD (pH = 7.4): 4.32646
• Log P: 4.326633
• Molar Refractivity: 116.8363 cm^3
• Polarizability: 40.55947 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.787424

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -3.76
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6