2-(2-{[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl}-4-chlorophenoxy)acetic acid

• ChemBase ID: 423784
• Molecular Formular: C14H19ClN2O4
• Molecular Mass: 314.76466
• Monoisotopic Mass: 314.10333478
• SMILES: c1(CN2C[C@H]([C@@H](CC2)N)O)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CC[C@H]([C@@H](C1)O)N)Cl
• InChI: InChI=1S/C14H19ClN2O4/c15-10-1-2-13(21-8-14(19)20)9(5-10)6-17-4-3-11(16)12(18)7-17/h1-2,5,11-12,18H,3-4,6-8,16H2,(H,19,20)/t11-,12-/m1/s1
• InChIKey: FTERRXSSIZDJLG-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl}-4-chlorophenoxy)acetic acid
• IUPAC Traditional name: 2-{[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl}-4-chlorophenoxyacetic acid
• Synonyms: (2-{[(3R*,4R*)-4-amino-3-hydroxypiperidin-1-yl]methyl}-4-chlorophenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1464596
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5402834
• LogD (pH = 7.4): -1.9229847
• Log P: -1.9144752
• Molar Refractivity: 78.4322 cm^3
• Polarizability: 31.11966 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.26
• LOG S: -3.79
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 5