(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(quinolin-8-ylmethyl)piperidin-3-ol

• ChemBase ID: 489583
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: N1(Cc2c3ncccc3ccc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C22H22N2O3/c25-19-13-24(12-17-4-1-3-15-5-2-9-23-22(15)17)10-8-18(19)16-6-7-20-21(11-16)27-14-26-20/h1-7,9,11,18-19,25H,8,10,12-14H2/t18-,19+/m0/s1
• InChIKey: VCPIGJOEGRQOOM-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(quinolin-8-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(quinolin-8-ylmethyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(quinolin-8-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.47071
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17188142
• LogD (pH = 7.4): 1.4700058
• Log P: 2.96977
• Molar Refractivity: 102.359 cm^3
• Polarizability: 41.39852 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: 2.36
• LOG S: -2.85
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3