1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 561667
• Molecular Formular: C17H19FN4O2
• Molecular Mass: 330.3567632
• Monoisotopic Mass: 330.14920409
• SMILES: C1(C(=O)O)(CN(c2nc(ccn2)N)CCC1)Cc1c(F)cccc1
• Canonical SMILES: Nc1ccnc(n1)N1CCCC(C1)(Cc1ccccc1F)C(=O)O
• InChI: InChI=1S/C17H19FN4O2/c18-13-5-2-1-4-12(13)10-17(15(23)24)7-3-9-22(11-17)16-20-8-6-14(19)21-16/h1-2,4-6,8H,3,7,9-11H2,(H,23,24)(H2,19,20,21)
• InChIKey: SUASUPXFJKCQTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
• Synonyms: 1-(4-aminopyrimidin-2-yl)-3-(2-fluorobenzyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9672937
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4180174
• LogD (pH = 7.4): 0.9908176
• Log P: 1.3931952
• Molar Refractivity: 89.7521 cm^3
• Polarizability: 32.800392 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.42
• LOG S: -4.13
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4