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

• ChemBase ID: 724019
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: n1c(N2CCC(C(=O)O)(Oc3cc(ccc3)C)CC2)nccc1N
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)c1nccc(n1)N)C(=O)O
• InChI: InChI=1S/C17H20N4O3/c1-12-3-2-4-13(11-12)24-17(15(22)23)6-9-21(10-7-17)16-19-8-5-14(18)20-16/h2-5,8,11H,6-7,9-10H2,1H3,(H,22,23)(H2,18,19,20)
• InChIKey: WWVMWXHDSAETEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.27
• LOG S: -3.99
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 91.2606 cm^3
• Polarizability: 33.715134 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.4907324
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7691372
• LogD (pH = 7.4): 0.34744537
• Log P: 0.78139526