(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-3-ol

• ChemBase ID: 364499
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c1(cn(c2c1cccc2)C)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H24N2O3/c1-23-11-16(17-4-2-3-5-19(17)23)12-24-9-8-18(20(25)13-24)15-6-7-21-22(10-15)27-14-26-21/h2-7,10-11,18,20,25H,8-9,12-14H2,1H3/t18-,20+/m0/s1
• InChIKey: UDUOJYBLPHFWBZ-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-methylindol-3-yl)methyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.47073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12812455
• LogD (pH = 7.4): 1.3977997
• Log P: 3.1345534
• Molar Refractivity: 104.4209 cm^3
• Polarizability: 41.745686 Å^3
• Polar Surface Area: 46.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -3.83
• Polar Surface Area: 46.86 Å^2
• Rotatable Bonds: 3