(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol

• ChemBase ID: 728203
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(cn(nc1)CC)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCn1ncc(c1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23N3O3/c1-2-21-10-13(8-19-21)9-20-6-5-15(16(22)11-20)14-3-4-17-18(7-14)24-12-23-17/h3-4,7-8,10,15-16,22H,2,5-6,9,11-12H2,1H3/t15-,16+/m0/s1
• InChIKey: OYRQNIDNVYFLSR-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470687
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8030255
• LogD (pH = 7.4): 0.9519494
• Log P: 1.5967834
• Molar Refractivity: 102.0897 cm^3
• Polarizability: 35.187824 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -1.43
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 4