(3S,4S)-1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidine-3,4-diol

• ChemBase ID: 401547
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(C(=O)N2C[C@@H]([C@H](CC2)O)O)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C16H19N3O4/c1-23-11-4-2-3-10(7-11)12-8-13(18-17-12)16(22)19-6-5-14(20)15(21)9-19/h2-4,7-8,14-15,20-21H,5-6,9H2,1H3,(H,17,18)/t14-,15-/m0/s1
• InChIKey: VMDPNHFBJFODBJ-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]piperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.329406
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.0014867311
• LogD (pH = 7.4): -0.006362308
• Log P: -0.001407309
• Molar Refractivity: 84.5435 cm^3
• Polarizability: 33.175865 Å^3
• Polar Surface Area: 98.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.15
• LOG S: -1.84
• Polar Surface Area: 98.68 Å^2
• Rotatable Bonds: 3