(3S,4S)-4-methyl-1-(3-phenoxybenzoyl)piperidine-3,4-diol

• ChemBase ID: 783870
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: N1(C(=O)c2cc(Oc3ccccc3)ccc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C19H21NO4/c1-19(23)10-11-20(13-17(19)21)18(22)14-6-5-9-16(12-14)24-15-7-3-2-4-8-15/h2-9,12,17,21,23H,10-11,13H2,1H3/t17-,19-/m0/s1
• InChIKey: IUOQFYKYJNVCNW-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-methyl-1-(3-phenoxybenzoyl)piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-4-methyl-1-(3-phenoxybenzoyl)piperidine-3,4-diol
• Synonyms: (3S*,4S*)-4-methyl-1-(3-phenoxybenzoyl)piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6798669
• LogD (pH = 7.4): 1.6798667
• Log P: 1.679867
• Molar Refractivity: 90.6302 cm^3
• Polarizability: 35.050163 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -3.13
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3