3-{1-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]piperidin-3-yl}propanamide

• ChemBase ID: 695189
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(C(=O)N2CC(CCC(=O)N)CCC2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: NC(=O)CCC1CCCN(C1)C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C20H24N4O3/c1-13-4-7-15(8-5-13)18-22-11-16(19(26)23-18)20(27)24-10-2-3-14(12-24)6-9-17(21)25/h4-5,7-8,11,14H,2-3,6,9-10,12H2,1H3,(H2,21,25)(H,22,23,26)
• InChIKey: OTEYXIINSIDOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: 3-{1-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]piperidin-3-yl}propanamide
• Synonyms: 3-(1-{[4-hydroxy-2-(4-methylphenyl)pyrimidin-5-yl]carbonyl}piperidin-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7874155
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0944424
• LogD (pH = 7.4): 3.094273
• Log P: 3.0944462
• Molar Refractivity: 113.644 cm^3
• Polarizability: 39.243595 Å^3
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.67
• LOG S: -2.46
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 5