4-{2-[1-(quinoxaline-6-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 710861
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)c1cc2nccnc2cc1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C22H23N3O2/c26-19-9-5-16(6-10-19)4-8-18-3-1-2-14-25(18)22(27)17-7-11-20-21(15-17)24-13-12-23-20/h5-7,9-13,15,18,26H,1-4,8,14H2
• InChIKey: BUBIWTQJAGWRTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(quinoxaline-6-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 4-{2-[1-(quinoxaline-6-carbonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 4-{2-[1-(6-quinoxalinylcarbonyl)-2-piperidinyl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6612816
• LogD (pH = 7.4): 3.657969
• Log P: 3.6613417
• Molar Refractivity: 104.0839 cm^3
• Polarizability: 41.26195 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: 2.34
• LOG S: -3.25
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4