N-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 833072
• Molecular Formular: C26H30N4O3
• Molecular Mass: 446.5414
• Monoisotopic Mass: 446.23179084
• SMILES: n1c(nc(cc1O)C)CNC(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: Cc1nc(CNC(=O)c2ccc(cc2)OC2CCN(CC2)CCc2ccccc2)nc(c1)O
• InChI: InChI=1S/C26H30N4O3/c1-19-17-25(31)29-24(28-19)18-27-26(32)21-7-9-22(10-8-21)33-23-12-15-30(16-13-23)14-11-20-5-3-2-4-6-20/h2-10,17,23H,11-16,18H2,1H3,(H,27,32)(H,28,29,31)
• InChIKey: FBTPKCSACCTNSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(4-hydroxy-6-methyl-2-pyrimidinyl)methyl]-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2
• Log P: 3.68
• LOG S: -5.9

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.90722
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.47281128
• LogD (pH = 7.4): 2.183568
• Log P: 3.6380777
• Molar Refractivity: 128.9885 cm^3
• Polarizability: 49.05577 Å^3
• Polar Surface Area: 87.58 Å^2