(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-ol

• ChemBase ID: 529937
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: C(=O)(c1c2c(OCCO2)ccc1)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cccc2c1OCCO2
• InChI: InChI=1S/C21H21NO6/c23-16-11-22(21(24)15-2-1-3-18-20(15)26-9-8-25-18)7-6-14(16)13-4-5-17-19(10-13)28-12-27-17/h1-5,10,14,16,23H,6-9,11-12H2/t14-,16+/m0/s1
• InChIKey: KQODYVHSRBPKIQ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-ylcarbonyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46773
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6818435
• LogD (pH = 7.4): 1.6818435
• Log P: 1.6818435
• Molar Refractivity: 99.7242 cm^3
• Polarizability: 38.680527 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.02
• LOG S: -3.73
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 2