1-(4-aminopyrimidin-2-yl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 315867
• Molecular Formular: C17H19FN4O3
• Molecular Mass: 346.3561632
• Monoisotopic Mass: 346.14411871
• SMILES: n1c(N2CCC(Oc3c(cc(cc3)F)C)(C(=O)O)CC2)nccc1N
• Canonical SMILES: Fc1ccc(c(c1)C)OC1(CCN(CC1)c1nccc(n1)N)C(=O)O
• InChI: InChI=1S/C17H19FN4O3/c1-11-10-12(18)2-3-13(11)25-17(15(23)24)5-8-22(9-6-17)16-20-7-4-14(19)21-16/h2-4,7,10H,5-6,8-9H2,1H3,(H,23,24)(H2,19,20,21)
• InChIKey: USVJZGNMAXXQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4433181
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.91107106
• LogD (pH = 7.4): 0.48967144
• Log P: 0.9227614
• Molar Refractivity: 91.477 cm^3
• Polarizability: 33.451157 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: 3.39
• LOG S: -4.23
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4