(3S,4R)-3-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylpiperidin-4-ol

• ChemBase ID: 481277
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: [C@H]1([C@@](CCN(C1)Cc1cc2c(OCCO2)cc1)(O)C)Cc1ccccc1
• Canonical SMILES: C[C@@]1(O)CCN(C[C@@H]1Cc1ccccc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H27NO3/c1-22(24)9-10-23(16-19(22)13-17-5-3-2-4-6-17)15-18-7-8-20-21(14-18)26-12-11-25-20/h2-8,14,19,24H,9-13,15-16H2,1H3/t19-,22+/m0/s1
• InChIKey: VGVUQKSXJAZUCI-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.698133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.05504418
• LogD (pH = 7.4): 1.7588125
• Log P: 3.0841076
• Molar Refractivity: 103.033 cm^3
• Polarizability: 40.305195 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -3.49
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4