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

• ChemBase ID: 508684
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: N1(C(=O)c2ccc(cc2)OCC)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCOc1ccc(cc1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23NO5/c1-2-25-16-6-3-14(4-7-16)21(24)22-10-9-17(18(23)12-22)15-5-8-19-20(11-15)27-13-26-19/h3-8,11,17-18,23H,2,9-10,12-13H2,1H3/t17-,18+/m0/s1
• InChIKey: YNGJHNGJFJQJQL-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467731
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3678477
• LogD (pH = 7.4): 2.3678477
• Log P: 2.3678477
• Molar Refractivity: 99.9786 cm^3
• Polarizability: 38.69134 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.61
• LOG S: -4.12
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4