(3S,4S)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-3,4-diol

• ChemBase ID: 656448
• Molecular Formular: C12H19N3O2
• Molecular Mass: 237.29816
• Monoisotopic Mass: 237.14772686
• SMILES: c1(cn(nc1)CC=C)CN1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: C=CCn1ncc(c1)CN1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C12H19N3O2/c1-2-4-15-8-10(6-13-15)7-14-5-3-11(16)12(17)9-14/h2,6,8,11-12,16-17H,1,3-5,7,9H2/t11-,12-/m0/s1
• InChIKey: OZGLYLOTQFNNJT-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-[(1-allyl-1H-pyrazol-4-yl)methyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.659138
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2523787
• LogD (pH = 7.4): -0.6312042
• Log P: -0.29848263
• Molar Refractivity: 77.4882 cm^3
• Polarizability: 25.50776 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.85
• LOG S: 0.62
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4