1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 481506
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: N1(C(=O)Cn2nccc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)Cn1cccn1
• InChI: InChI=1S/C17H19N3O4/c21-14-9-19(17(22)10-20-6-1-5-18-20)7-4-13(14)12-2-3-15-16(8-12)24-11-23-15/h1-3,5-6,8,13-14,21H,4,7,9-11H2/t13-,14+/m0/s1
• InChIKey: VNHDODGXUFIGTE-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(pyrazol-1-yl)ethanone
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(1H-pyrazol-1-ylacetyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41685915
• LogD (pH = 7.4): 0.41697004
• Log P: 0.4169715
• Molar Refractivity: 96.4986 cm^3
• Polarizability: 33.23357 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -2.32
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3