(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidin-3-ol

• ChemBase ID: 861030
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c(nn(c1)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C18H21N3O4/c1-11-14(8-20(2)19-11)18(23)21-6-5-13(15(22)9-21)12-3-4-16-17(7-12)25-10-24-16/h3-4,7-8,13,15,22H,5-6,9-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: WQKQQPHQBFBRDU-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7277969
• LogD (pH = 7.4): 0.7279394
• Log P: 0.7279413
• Molar Refractivity: 102.2617 cm^3
• Polarizability: 34.70813 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.29
• LOG S: -3.26
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 2