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

• ChemBase ID: 447242
• Molecular Formular: C17H19FN4O2
• Molecular Mass: 330.3567632
• Monoisotopic Mass: 330.14920409
• SMILES: C1(C(=O)O)(CN(c2nc(ccn2)N)CCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1(CCCN(C1)c1nccc(n1)N)C(=O)O
• InChI: InChI=1S/C17H19FN4O2/c18-13-4-2-12(3-5-13)10-17(15(23)24)7-1-9-22(11-17)16-20-8-6-14(19)21-16/h2-6,8H,1,7,9-11H2,(H,23,24)(H2,19,20,21)
• InChIKey: AGSIIGVNCLKEMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9671295
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4180095
• LogD (pH = 7.4): 0.9908125
• Log P: 1.393189
• Molar Refractivity: 89.7521 cm^3
• Polarizability: 32.800488 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