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

• ChemBase ID: 737836
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: N1(Cc2c3c(cncc3)ccc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C22H22N2O3/c25-20-13-24(12-17-3-1-2-16-11-23-8-6-18(16)17)9-7-19(20)15-4-5-21-22(10-15)27-14-26-21/h1-6,8,10-11,19-20,25H,7,9,12-14H2/t19-,20+/m0/s1
• InChIKey: JHKGYTYKBOKKBL-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470717
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6370075
• LogD (pH = 7.4): 1.0020186
• Log P: 2.5839198
• Molar Refractivity: 102.731 cm^3
• Polarizability: 41.392582 Å^3
• Polar Surface Area: 54.82 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: 2.23
• LOG S: -2.74
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3