1-[2-methyl-2-(piperidin-1-yl)propyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 654669
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC(N1CCCCC1)(C)C)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)CC(N1CCCCC1)(C)C
• InChI: InChI=1S/C21H32N4O/c1-20(2,25-12-6-3-7-13-25)16-24-14-10-21(11-15-24)19(26)22-17-8-4-5-9-18(17)23-21/h4-5,8-9,23H,3,6-7,10-16H2,1-2H3,(H,22,26)
• InChIKey: FLALCGBUAXVIPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.974379
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9226894
• LogD (pH = 7.4): -0.47812006
• Log P: 2.206179
• Molar Refractivity: 109.2647 cm^3
• Polarizability: 41.161602 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.42
• LOG S: -4.72
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 3