(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylbenzoyl)piperidin-3-ol

• ChemBase ID: 702015
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: C(=O)(c1c(ccc(c1)C)OC)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: COc1ccc(cc1C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H23NO5/c1-13-3-5-18(25-2)16(9-13)21(24)22-8-7-15(17(23)11-22)14-4-6-19-20(10-14)27-12-26-19/h3-6,9-10,15,17,23H,7-8,11-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: CHKPXXJOQVHOSL-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.524461
• LogD (pH = 7.4): 2.524461
• Log P: 2.5244613
• Molar Refractivity: 100.2712 cm^3
• Polarizability: 38.618256 Å^3
• Polar Surface Area: 68.23 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: 2.58
• LOG S: -4.1
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 3