1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase ID: 742591
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N1CC(c2cc(ncn2)O)CCC1)O
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H21N5O3/c26-18-10-17(21-12-22-18)13-4-3-9-25(11-13)19(27)8-7-16-20(28)24-15-6-2-1-5-14(15)23-16/h1-2,5-6,10,12-13H,3-4,7-9,11H2,(H,24,28)(H,21,22,26)
• InChIKey: CWBUHKXESAMYBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• Synonyms: 3-{3-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}quinoxalin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.957245
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.1109571
• LogD (pH = 7.4): 2.1108556
• Log P: 2.1109746
• Molar Refractivity: 102.0376 cm^3
• Polarizability: 40.287563 Å^3
• Polar Surface Area: 112.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.84
• LOG S: -2.68
• Polar Surface Area: 112.33 Å^2
• Rotatable Bonds: 4