1-(4-aminopyrimidin-2-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 526287
• Molecular Formular: C16H17FN4O3
• Molecular Mass: 332.3295832
• Monoisotopic Mass: 332.12846864
• SMILES: n1c(N2CCC(C(=O)O)(Oc3cc(F)ccc3)CC2)nccc1N
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)c1nccc(n1)N)C(=O)O
• InChI: InChI=1S/C16H17FN4O3/c17-11-2-1-3-12(10-11)24-16(14(22)23)5-8-21(9-6-16)15-19-7-4-13(18)20-15/h1-4,7,10H,5-6,8-9H2,(H,22,23)(H2,18,19,20)
• InChIKey: FUJNDADNUMSVPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopyrimidin-2-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-aminopyrimidin-2-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-(4-aminopyrimidin-2-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3377814
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.39620546
• LogD (pH = 7.4): -0.02464127
• Log P: 0.4068083
• Molar Refractivity: 86.4358 cm^3
• Polarizability: 31.698013 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.91
• LOG S: -3.71
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4