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

• ChemBase ID: 512027
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(Cc2ccc(OCC(=O)O)cc2)CCC(c2ncncc2)CC1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCC(CC1)c1ccncn1
• InChI: InChI=1S/C18H21N3O3/c22-18(23)12-24-16-3-1-14(2-4-16)11-21-9-6-15(7-10-21)17-5-8-19-13-20-17/h1-5,8,13,15H,6-7,9-12H2,(H,22,23)
• InChIKey: MGAWABBWROPRMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2059183
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0193094
• LogD (pH = 7.4): -1.0469809
• Log P: -1.0189052
• Molar Refractivity: 90.2005 cm^3
• Polarizability: 34.775963 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.41
• LOG S: -4.01
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6