1-[2-(quinoxalin-2-yloxy)hex-5-en-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 640055
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: n1c(OC(CN2CCC(C(=O)O)CC2)CCC=C)cnc2c1cccc2
• Canonical SMILES: C=CCCC(Oc1cnc2c(n1)cccc2)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-2-3-6-16(14-23-11-9-15(10-12-23)20(24)25)26-19-13-21-17-7-4-5-8-18(17)22-19/h2,4-5,7-8,13,15-16H,1,3,6,9-12,14H2,(H,24,25)
• InChIKey: LJVGJZCGTFBQAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(quinoxalin-2-yloxy)hex-5-en-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(quinoxalin-2-yloxy)hex-5-en-1-yl]piperidine-4-carboxylic acid
• Synonyms: 1-[2-(quinoxalin-2-yloxy)hex-5-en-1-yl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5041091
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6180299
• LogD (pH = 7.4): 0.6160588
• Log P: 0.620348
• Molar Refractivity: 98.817 cm^3
• Polarizability: 39.900803 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.77
• LOG S: -7.08
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 8