3-[(2,4-difluorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 621251
• Molecular Formular: C19H21F2N3O2
• Molecular Mass: 361.3857464
• Monoisotopic Mass: 361.16018337
• SMILES: C1(CN(c2nc(cnc2C)C)CCC1)(C(=O)O)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CC1(CCCN(C1)c1nc(C)cnc1C)C(=O)O
• InChI: InChI=1S/C19H21F2N3O2/c1-12-10-22-13(2)17(23-12)24-7-3-6-19(11-24,18(25)26)9-14-4-5-15(20)8-16(14)21/h4-5,8,10H,3,6-7,9,11H2,1-2H3,(H,25,26)
• InChIKey: LPXGOTVSCREXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-difluorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-[(2,4-difluorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(2,4-difluorobenzyl)-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -4.42
• Polar Surface Area: 66.32 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 4.016297
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6397284
• LogD (pH = 7.4): -0.008411528
• Log P: 2.9576359
• Molar Refractivity: 93.527 cm^3
• Polarizability: 34.89674 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4