5-[2-(4-methoxyphenyl)piperidine-1-carbonyl]-2-phenylpyrimidin-4-ol

• ChemBase ID: 783379
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: C(=O)(N1C(c2ccc(cc2)OC)CCCC1)c1c(nc(nc1)c1ccccc1)O
• Canonical SMILES: COc1ccc(cc1)C1CCCCN1C(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C23H23N3O3/c1-29-18-12-10-16(11-13-18)20-9-5-6-14-26(20)23(28)19-15-24-21(25-22(19)27)17-7-3-2-4-8-17/h2-4,7-8,10-13,15,20H,5-6,9,14H2,1H3,(H,24,25,27)
• InChIKey: HHNMNHCJKZJVGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-methoxyphenyl)piperidine-1-carbonyl]-2-phenylpyrimidin-4-ol
• IUPAC Traditional name: 5-[2-(4-methoxyphenyl)piperidine-1-carbonyl]-2-phenylpyrimidin-4-ol
• Synonyms: 5-{[2-(4-methoxyphenyl)piperidin-1-yl]carbonyl}-2-phenylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.776282
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0296097
• LogD (pH = 7.4): 5.0294356
• Log P: 5.029613
• Molar Refractivity: 122.1876 cm^3
• Polarizability: 42.8459 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.02
• LOG S: -4.62
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4