2-tert-butyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase ID: 576511
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: n1c(c(C(=O)NC2CCN(c3c(F)cccc3)CC2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NC1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c1-20(2,3)19-22-12-14(18(27)24-19)17(26)23-13-8-10-25(11-9-13)16-7-5-4-6-15(16)21/h4-7,12-13H,8-11H2,1-3H3,(H,23,26)(H,22,24,27)
• InChIKey: XUXDPHMPVDETPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC Traditional name: 2-tert-butyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-4-hydroxypyrimidine-5-carboxamide
• Synonyms: 2-tert-butyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-4-hydroxypyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.889173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.517815
• LogD (pH = 7.4): 4.5177135
• Log P: 4.5178504
• Molar Refractivity: 103.4846 cm^3
• Polarizability: 38.182865 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.04
• LOG S: -4.51
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4