2-(2-{[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]methyl}-4-(pyrazin-2-yl)phenoxy)acetic acid

• ChemBase ID: 670158
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c1(cc(c2nccnc2)ccc1OCC(=O)O)CN1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)Cc1cc(ccc1OCC(=O)O)c1cnccn1
• InChI: InChI=1S/C19H24N4O4/c1-26-18-11-23(7-4-15(18)20)10-14-8-13(16-9-21-5-6-22-16)2-3-17(14)27-12-19(24)25/h2-3,5-6,8-9,15,18H,4,7,10-12,20H2,1H3,(H,24,25)/t15-,18+/m1/s1
• InChIKey: CARAPJDDZVXQQB-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]methyl}-4-(pyrazin-2-yl)phenoxy)acetic acid
• IUPAC Traditional name: 2-{[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]methyl}-4-(pyrazin-2-yl)phenoxyacetic acid
• Synonyms: (2-{[(3S*,4R*)-4-amino-3-methoxypiperidin-1-yl]methyl}-4-pyrazin-2-ylphenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.064667
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.6468756
• LogD (pH = 7.4): -2.3849566
• Log P: -2.311804
• Molar Refractivity: 98.829 cm^3
• Polarizability: 40.25821 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.42
• LOG S: -3.63
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 7