5-{2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

• ChemBase ID: 333957
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: c1(N2C[C@@H]([C@H](CC2)O)O)nc(c2cc(C(=O)O)c(cc2)OCC)ccn1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C18H21N3O5/c1-2-26-16-4-3-11(9-12(16)17(24)25)13-5-7-19-18(20-13)21-8-6-14(22)15(23)10-21/h3-5,7,9,14-15,22-23H,2,6,8,10H2,1H3,(H,24,25)/t14-,15-/m0/s1
• InChIKey: JFNIAAGVQSRDGN-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-{2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• Synonyms: 5-{2-[(3S*,4S*)-3,4-dihydroxypiperidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3162897
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.54595447
• LogD (pH = 7.4): -1.9875779
• Log P: 0.607914
• Molar Refractivity: 95.1505 cm^3
• Polarizability: 37.057358 Å^3
• Polar Surface Area: 116.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.71
• LOG S: -3.28
• Polar Surface Area: 116.01 Å^2
• Rotatable Bonds: 5