1-[2-(3-hydroxypiperidin-1-yl)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 600131
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CN1CC(O)CCC1)CC2
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H26N4O3/c24-14-4-3-9-22(12-14)13-17(25)23-10-7-19(8-11-23)18(26)20-15-5-1-2-6-16(15)21-19/h1-2,5-6,14,21,24H,3-4,7-13H2,(H,20,26)
• InChIKey: DJCHFRNGFPHXEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-hydroxypiperidin-1-yl)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[2-(3-hydroxypiperidin-1-yl)acetyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(3-hydroxy-1-piperidinyl)acetyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.86346
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4730213
• LogD (pH = 7.4): -0.8292577
• Log P: -0.46612805
• Molar Refractivity: 101.2503 cm^3
• Polarizability: 37.79578 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.68
• LOG S: -2.39
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 2