4-{3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propanamido}benzamide

• ChemBase ID: 537454
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: n1c(cc(nc1C)C1CCN(CCC(=O)Nc2ccc(C(=O)N)cc2)CC1)O
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCN1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H25N5O3/c1-13-22-17(12-19(27)23-13)14-6-9-25(10-7-14)11-8-18(26)24-16-4-2-15(3-5-16)20(21)28/h2-5,12,14H,6-11H2,1H3,(H2,21,28)(H,24,26)(H,22,23,27)
• InChIKey: JCEZGSXSDNUQBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propanamido}benzamide
• IUPAC Traditional name: 4-{3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propanamido}benzamide
• Synonyms: 4-({3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propanoyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.634293
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4954344
• LogD (pH = 7.4): 0.26700896
• Log P: 1.5093496
• Molar Refractivity: 108.0986 cm^3
• Polarizability: 40.01108 Å^3
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.45
• LOG S: -3.24
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 6