4-{2-[1-(quinoxaline-2-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 591362
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: C(=O)(c1nc2c(nc1)cccc2)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H23N3O2/c26-18-12-9-16(10-13-18)8-11-17-5-3-4-14-25(17)22(27)21-15-23-19-6-1-2-7-20(19)24-21/h1-2,6-7,9-10,12-13,15,17,26H,3-5,8,11,14H2
• InChIKey: LMGCTGIPEHMRKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(quinoxaline-2-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 4-{2-[1-(quinoxaline-2-carbonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 4-{2-[1-(quinoxalin-2-ylcarbonyl)piperidin-2-yl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.047147
• LogD (pH = 7.4): 4.0438194
• Log P: 4.047192
• Molar Refractivity: 103.7119 cm^3
• Polarizability: 41.270107 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -3.93
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4