3-[(dimethylamino)methyl]-1-(quinoxaline-5-carbonyl)piperidin-3-ol

• ChemBase ID: 692167
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: C(=O)(c1c2nccnc2ccc1)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1cccc2c1nccn2)C
• InChI: InChI=1S/C17H22N4O2/c1-20(2)11-17(23)7-4-10-21(12-17)16(22)13-5-3-6-14-15(13)19-9-8-18-14/h3,5-6,8-9,23H,4,7,10-12H2,1-2H3
• InChIKey: UEXIBPAFLOINMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-(quinoxaline-5-carbonyl)piperidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-(quinoxaline-5-carbonyl)piperidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-(5-quinoxalinylcarbonyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.022665
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8820922
• LogD (pH = 7.4): -1.2851038
• Log P: 0.31494656
• Molar Refractivity: 87.7344 cm^3
• Polarizability: 35.04182 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.73
• LOG S: -1.32
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3