1-(4-aminopyrimidin-2-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 670418
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: n1c(N2CCC(C(=O)O)(Oc3c(OC)cccc3)CC2)nccc1N
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1nccc(n1)N)C(=O)O
• InChI: InChI=1S/C17H20N4O4/c1-24-12-4-2-3-5-13(12)25-17(15(22)23)7-10-21(11-8-17)16-19-9-6-14(18)20-16/h2-6,9H,7-8,10-11H2,1H3,(H,22,23)(H2,18,19,20)
• InChIKey: CTIFTDQPJONLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2874935
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.095255405
• LogD (pH = 7.4): -0.32536927
• Log P: 0.1054164
• Molar Refractivity: 92.6826 cm^3
• Polarizability: 34.500713 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.63
• LOG S: -3.56
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 5