1-(3,6-dimethylpyrazin-2-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

• ChemBase ID: 316333
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N1(c2nc(cnc2C)C)CC(C(=O)O)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCCC(C1)(C/C=C/c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C21H25N3O2/c1-16-14-22-17(2)19(23-16)24-13-7-12-21(15-24,20(25)26)11-6-10-18-8-4-3-5-9-18/h3-6,8-10,14H,7,11-13,15H2,1-2H3,(H,25,26)/b10-6+
• InChIKey: BJGKGUGTSKOZBN-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,6-dimethylpyrazin-2-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3,6-dimethylpyrazin-2-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• Synonyms: 1-(3,6-dimethylpyrazin-2-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2632265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2070506
• LogD (pH = 7.4): 0.4796271
• Log P: 3.3001537
• Molar Refractivity: 103.4128 cm^3
• Polarizability: 38.986526 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.89
• LOG S: -4.69
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5