2-(2-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 532751
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1c(nccc1C1CCN(Cc2c(OCC(=O)O)cccc2)CC1)N
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C18H22N4O3/c19-18-20-8-5-15(21-18)13-6-9-22(10-7-13)11-14-3-1-2-4-16(14)25-12-17(23)24/h1-5,8,13H,6-7,9-12H2,(H,23,24)(H2,19,20,21)
• InChIKey: TWKQKUFEJPJUSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}phenoxyacetic acid
• Synonyms: (2-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3737392
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.1763645
• LogD (pH = 7.4): -1.2041594
• Log P: -1.1692941
• Molar Refractivity: 94.8469 cm^3
• Polarizability: 35.925728 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.52
• LOG S: -4.21
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6