5-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}pyrazin-2-ol

• ChemBase ID: 391398
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(C(=O)c2ncc(nc2)O)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C20H23N3O4/c1-13(2)27-16-7-3-5-14(9-16)19(25)15-6-4-8-23(12-15)20(26)17-10-22-18(24)11-21-17/h3,5,7,9-11,13,15H,4,6,8,12H2,1-2H3,(H,22,24)
• InChIKey: HAFVFYWQHXWIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}pyrazin-2-ol
• IUPAC Traditional name: 5-[3-(3-isopropoxybenzoyl)piperidine-1-carbonyl]pyrazin-2-ol
• Synonyms: {1-[(5-hydroxypyrazin-2-yl)carbonyl]piperidin-3-yl}(3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.695623
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1115775
• LogD (pH = 7.4): 2.109444
• Log P: 2.1116047
• Molar Refractivity: 100.214 cm^3
• Polarizability: 38.186176 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -3.18
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 5