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

• ChemBase ID: 427505
• Molecular Formular: C18H19F2N3O2
• Molecular Mass: 347.3591664
• Monoisotopic Mass: 347.1445333
• SMILES: C1(C(=O)O)(CN(c2nc(ccn2)C)CCC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CC1(CCCN(C1)c1nccc(n1)C)C(=O)O
• InChI: InChI=1S/C18H19F2N3O2/c1-12-5-7-21-17(22-12)23-8-2-6-18(11-23,16(24)25)10-13-3-4-14(19)9-15(13)20/h3-5,7,9H,2,6,8,10-11H2,1H3,(H,24,25)
• InChIKey: DMDVDUBWSWLKHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6961298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0076969
• LogD (pH = 7.4): 0.41073757
• Log P: 2.9168127
• Molar Refractivity: 89.5461 cm^3
• Polarizability: 33.145508 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: 3.88
• LOG S: -4.65
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4