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

• ChemBase ID: 678775
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: N1(C(=O)CCn2nccc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CCn1cccn1
• InChI: InChI=1S/C18H21N3O4/c22-15-11-20(18(23)5-9-21-7-1-6-19-21)8-4-14(15)13-2-3-16-17(10-13)25-12-24-16/h1-3,6-7,10,14-15,22H,4-5,8-9,11-12H2/t14-,15+/m0/s1
• InChIKey: WLPQYNZQJIMDDU-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4683485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6538493
• LogD (pH = 7.4): 0.6539825
• Log P: 0.65398425
• Molar Refractivity: 101.198 cm^3
• Polarizability: 35.066566 Å^3
• Polar Surface Area: 76.82 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: 1.01
• LOG S: -2.57
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4