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

• ChemBase ID: 794798
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(C(=O)N2CC(c3cc(ccc3)C)CCC2)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C21H27N3O2/c1-14-7-5-8-15(11-14)16-9-6-10-24(13-16)19(26)17-12-22-20(21(2,3)4)23-18(17)25/h5,7-8,11-12,16H,6,9-10,13H2,1-4H3,(H,22,23,25)
• InChIKey: DVIJROKPBRUKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.881573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4092035
• LogD (pH = 7.4): 5.4090676
• Log P: 5.409207
• Molar Refractivity: 103.9651 cm^3
• Polarizability: 39.107174 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -4.26
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3