(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(isoquinolin-1-yl)piperidin-3-ol

• ChemBase ID: 611641
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: N1(c2c3c(ccn2)cccc3)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1nccc2c1cccc2
• InChI: InChI=1S/C21H20N2O3/c24-18-12-23(21-17-4-2-1-3-14(17)7-9-22-21)10-8-16(18)15-5-6-19-20(11-15)26-13-25-19/h1-7,9,11,16,18,24H,8,10,12-13H2/t16-,18+/m0/s1
• InChIKey: CHVUFTHKVACDOJ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(isoquinolin-1-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(isoquinolin-1-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-isoquinolin-1-ylpiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454649
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2864861
• LogD (pH = 7.4): 3.2656455
• Log P: 3.3450243
• Molar Refractivity: 98.9304 cm^3
• Polarizability: 39.153343 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -4.37
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 2