(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-ol

• ChemBase ID: 349693
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: C(=O)(c1c2OCCc2ccc1)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C21H21NO5/c23-17-11-22(21(24)16-3-1-2-13-7-9-25-20(13)16)8-6-15(17)14-4-5-18-19(10-14)27-12-26-18/h1-5,10,15,17,23H,6-9,11-12H2/t15-,17+/m0/s1
• InChIKey: QRSPDQWGSGTYTG-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.050928
• LogD (pH = 7.4): 2.0509284
• Log P: 2.0509284
• Molar Refractivity: 98.5396 cm^3
• Polarizability: 37.89685 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.22
• LOG S: -3.77
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 2